3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid
PubChem CID
2734402
Structure
Molecular Formula
Synonyms
- 284493-65-8
- 3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid
- 3-(Boc-amino)-3-(4-chlorophenyl)propionic Acid
- 3-N-Boc-Amino-3-(4-chlorophenyl)propionic acid
- 3-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid
Molecular Weight
299.75 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-07-19
- Modify:2025-01-11
Chemical Structure Depiction
SVG Image
IUPAC Condensed
Boc-bAla(3-Ph(4-Cl))-OH
Sequence
X
HELM
PEPTIDE1{[CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(cc1)Cl]}$$$$
IUPAC
N-tert-butoxycarbonyl-3-(4-chlorophenyl)-beta-alanine
3-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
ZPXVKCUGZBGIBW-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H18ClNO4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 284493-65-8
- 3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid
- 3-(Boc-amino)-3-(4-chlorophenyl)propionic Acid
- 3-N-Boc-Amino-3-(4-chlorophenyl)propionic acid
- 3-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid
- 3-BOC-AMINO-3-(4'-CHLOROPHENYL) PROPIOINIC ACID
- 3-tert-Butoxycarbonylamino-3-(4-chloro-phenyl)-propionic acid
- MFCD02090708
- 3-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid
- 3-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)propanoic acid
- MFCD03427960
- 3-(tert-butoxycarbonylamino)-3-(4-chlorophenyl)propanoic acid
- SCHEMBL391918
- DTXSID70370287
- AKOS009461891
- AB15182
- AB15246
- AC-6677
- CS-W002875
- DS-13926
- SY014450
- SY101353
- BOC-(S)-ß-(p-chlorophenyl)alanine
- DB-031735
- 3-Boc-amino-3-(4'-chlorophenyl)propioinc acid
- boc-3-amino-3-(4-chlorophenyl)-propionic acid
- EN300-1071192
- Q-102248
- (R)-3-(Boc-amino)-3-(4-chlorophenyl)propanoic Acid
- 3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoicacid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
299.75 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.6
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
299.0924357 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
299.0924357 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
75.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
346
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZPXVKCUGZBGIBW-UHFFFAOYSA-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/4.0/4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acidhttps://commonchemistry.cas.org/detail?cas_rn=284493-65-8
- EPA DSSTox3-[(tert-Butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acidhttps://comptox.epa.gov/dashboard/DTXSID70370287
- WikidataBoc-3-amino-3-(4'-chlorophenyl)propionic acidhttps://www.wikidata.org/wiki/Q72447963
- PubChem
- PATENTSCOPE (WIPO)SID 389858811https://pubchem.ncbi.nlm.nih.gov/substance/389858811
CONTENTS