(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid

C12H14N4O5 — CID 170169833

IUPAC(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILES[N-]=[N+]=NCC(O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N4O5/c13-16-14-6-9(17)10(11(18)19)15-12(20)21-7-8-4-2-1-3-5-8/h1-5,9-10,17H,6-7H2,(H,15,20)(H,18,19)/t9?,10-/m0/s1
InChIKeyADJFEHAYBUXGFD-AXDSSHIGSA-N
MW294.27 g/mol
LogP1.04
Rot. Bonds7

About (2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 170169833) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is (2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID170169833
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILES[N-]=[N+]=NCC(O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N4O5/c13-16-14-6-9(17)10(11(18)19)15-12(20)21-7-8-4-2-1-3-5-8/h1-5,9-10,17H,6-7H2,(H,15,20)(H,18,19)/t9?,10-/m0/s1
InChIKeyADJFEHAYBUXGFD-AXDSSHIGSA-N
XLogP1.04
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 23244641
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
CID 101072286
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
CID 12991721
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
CID 135023789
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450

Frequently Asked Questions

What is the IUPAC name of (2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid (CID 170169833) is (2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid is [N-]=[N+]=NCC(O)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is ADJFEHAYBUXGFD-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H14N4O5/c13-16-14-6-9(17)10(11(18)19)15-12(20)21-7-8-4-2-1-3-5-8/h1-5,9-10,17H,6-7H2,(H,15,20)(H,18,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 294.27 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 170169833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).