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N-(Benzyloxycarbonyl)-3-amino-1,2-propanediol

PubChem CID
3362144
Structure
N-(Benzyloxycarbonyl)-3-amino-1,2-propanediol_small.png
N-(Benzyloxycarbonyl)-3-amino-1,2-propanediol_3D_Structure.png
Molecular Formula
Synonyms
  • 108587-40-2
  • N-(Benzyloxycarbonyl)-3-amino-1,2-propanediol
  • Benzyl N-(2,3-dihydroxypropyl)carbamate
  • Benzyl (2,3-dihydroxypropyl)carbamate
  • Benzyln-[(2s)-2,3-dihydroxypropyl]carbamate
Molecular Weight
225.24 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-09-07
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(Benzyloxycarbonyl)-3-amino-1,2-propanediol.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Cbz-bAla(2-OH)-ol
Sequence
X
HELM
PEPTIDE1{[c1ccc(cc1)COC(=O)NCC(CO)O]}$$$$
IUPAC
N-benzoxycarbonyl-2-hydroxy-beta-alaninol

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

benzyl N-(2,3-dihydroxypropyl)carbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C11H15NO4/c13-7-10(14)6-12-11(15)16-8-9-4-2-1-3-5-9/h1-5,10,13-14H,6-8H2,(H,12,15)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

DAMJAHUBTRVKPI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

C1=CC=C(C=C1)COC(=O)NCC(CO)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C11H15NO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.3.2 Nikkaji Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
225.24 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
225.10010796 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
225.10010796 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
78.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
204
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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)

5 Spectral Information

5.1 IR Spectra

5.1.1 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
539910
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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7 Chemical Vendors

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChEMBL Target Tree

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

CONTENTS