(3S)-3-amino-4-azido-2-benzylbutanoic acid

C11H14N4O2 — CID 142639900

IUPAC(3S)-3-amino-4-azido-2-benzylbutanoic acid
SMILES[N-]=[N+]=NC[C@@H](N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H14N4O2/c12-10(7-14-15-13)9(11(16)17)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,12H2,(H,16,17)/t9?,10-/m1/s1
InChIKeyQVJQPWJXYGAROQ-QVDQXJPCSA-N
MW234.26 g/mol
LogP1.57
Rot. Bonds6

About (3S)-3-amino-4-azido-2-benzylbutanoic acid

(3S)-3-amino-4-azido-2-benzylbutanoic acid (PubChem CID 142639900) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is (3S)-3-amino-4-azido-2-benzylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-azido-2-benzylbutanoic acid
PubChem CID142639900
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name(3S)-3-amino-4-azido-2-benzylbutanoic acid
SMILES[N-]=[N+]=NC[C@@H](N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H14N4O2/c12-10(7-14-15-13)9(11(16)17)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,12H2,(H,16,17)/t9?,10-/m1/s1
InChIKeyQVJQPWJXYGAROQ-QVDQXJPCSA-N
XLogP1.57
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1-azido-3-phenylpropan-2-ol
CID 101111843
(3S)-3-amino-2-benzyl-4-cyanobutanoic acid
CID 70061717
[(4S)-4-(azidomethyl)-2-methyl-5-phenylpentan-2-yl] carbamate
CID 140501805
N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 135040471
[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 175041010
2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid
CID 174530653
azido 2-amino-3-phenylpropanoate
CID 77211424
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-benzyl-3-iodobutanedioic acid
CID 18967028
(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
CID 157294780
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-azido-2-benzylbutanoic acid?
The IUPAC name of (3S)-3-amino-4-azido-2-benzylbutanoic acid (CID 142639900) is (3S)-3-amino-4-azido-2-benzylbutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-azido-2-benzylbutanoic acid?
The canonical SMILES for (3S)-3-amino-4-azido-2-benzylbutanoic acid is [N-]=[N+]=NC[C@@H](N)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-azido-2-benzylbutanoic acid?
The InChIKey is QVJQPWJXYGAROQ-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H14N4O2/c12-10(7-14-15-13)9(11(16)17)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,12H2,(H,16,17)/t9?,10-/m1/s1.
What are the key properties of (3S)-3-amino-4-azido-2-benzylbutanoic acid?
(3S)-3-amino-4-azido-2-benzylbutanoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-azido-2-benzylbutanoic acid is sourced from PubChem (CID 142639900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).