(2S)-2-amino-3-(4-azidophenyl)propanoic acid

C9H10N4O2 — CID 3080772

IUPAC(2S)-2-amino-3-(4-azidophenyl)propanoic acid
SMILES[N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8H,5,10H2,(H,14,15)/t8-/m0/s1
InChIKeyNEMHIKRLROONTL-QMMMGPOBSA-N
MW206.21 g/mol
LogP1.58
Rot. Bonds4

About (2S)-2-amino-3-(4-azidophenyl)propanoic acid

(2S)-2-amino-3-(4-azidophenyl)propanoic acid (PubChem CID 3080772) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-azidophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-azidophenyl)propanoic acid
PubChem CID3080772
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC Name(2S)-2-amino-3-(4-azidophenyl)propanoic acid
SMILES[N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8H,5,10H2,(H,14,15)/t8-/m0/s1
InChIKeyNEMHIKRLROONTL-QMMMGPOBSA-N
XLogP1.58
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-azidophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-azidophenyl)propanoic acid (CID 3080772) is (2S)-2-amino-3-(4-azidophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-azidophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-azidophenyl)propanoic acid is [N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-azidophenyl)propanoic acid?
The InChIKey is NEMHIKRLROONTL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8H,5,10H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-azidophenyl)propanoic acid?
(2S)-2-amino-3-(4-azidophenyl)propanoic acid has a molecular weight of 206.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-azidophenyl)propanoic acid is sourced from PubChem (CID 3080772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).