Methyl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate
PubChem CID
11140973
Structure
Molecular Formula
Synonyms
- 124605-42-1
- (2R,3S)-N-Boc-3-phenylisoserine methyl ester
- Methyl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate
- (2R,3S)-N-tert-butoxycarbonyl-3-phenyl-isoserine methyl ester
- methyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
Molecular Weight
295.33 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-10-26
- Modify:2024-12-27
Chemical Structure Depiction
CCDC Number
Associated Article
Crystal Structure Data
SVG Image
IUPAC Condensed
Boc-bAla(2R-OH,3S-Ph)-OMe
Sequence
X
methyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(12(17)13(18)20-4)10-8-6-5-7-9-10/h5-9,11-12,17H,1-4H3,(H,16,19)/t11-,12+/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
NCALQERIBRYGOK-NWDGAFQWSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(C)(C)OC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)OC)O
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C15H21NO5
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 124605-42-1
- (2R,3S)-N-Boc-3-phenylisoserine methyl ester
- Methyl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate
- (2R,3S)-N-tert-butoxycarbonyl-3-phenyl-isoserine methyl ester
- methyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
- Benzenepropanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxy-, methyl ester, (alphaR,betaS)-
- MFCD09037385
- 1352786-20-9
- (2R,3S)-Methyl 3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoate
- NCALQERIBRYGOK-NWDGAFQWSA-N
- Methyl (2R,3S)-N-tert-butoxycarbonyl-3-phenyl isoserinate
- (2R,3S)-N-Boc-3-Phenylisoserinemethylester
- SCHEMBL6784979
- DTXSID501132493
- AC-517
- AKOS015964432
- methyl (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoate
- AS-11438
- CS-0022808
- EN300-88053
- F14147
- methyl (2R,3S)-3-t-butoxycarbonylamino-2-hydroxy-3-phenylpropionate
- 3-(2,2-Dimethyl-propoxycarbonylamino)-2-hydroxy-3-phenyl-propionic acid methyl ester
- Methyl (2R pound not3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropionate
- methyl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate
- Benzenepropanoic acid, -[[(1,1-dimethylethoxy)carbonyl]amino]--hydroxy-, methyl ester, [R-(R*,S*)]-; (2R,3S)-N-tert-Butoxycarbonyl-3-phenylisoserine methyl ester
- Methyl (I+/-R,I(2)S)-I(2)-[[(1,1-dimethylethoxy)carbonyl]amino]-I+/--hydroxybenzenepropanoate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
295.33 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
295.14197277 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
295.14197277 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
84.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
358
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NCALQERIBRYGOK-NWDGAFQWSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Methyl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoatehttps://commonchemistry.cas.org/detail?cas_rn=124605-42-1
- EPA DSSToxMethyl (αR,βS)-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoatehttps://comptox.epa.gov/dashboard/DTXSID501132493
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-noticeBenzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, methyl ester, (αR,βS)-https://echa.europa.eu/substance-information/-/substanceinfo/100.112.407
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- The Cambridge Structural Database
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBase(2R,3S)-2-hydroxy-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-phenylpropanoic acid methyl esterhttps://spectrabase.com/spectrum/Lshuykx74DP
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- PubChem
- PATENTSCOPE (WIPO)SID 388945612https://pubchem.ncbi.nlm.nih.gov/substance/388945612
CONTENTS