(2S)-3-phenyl-2-(sulfamoylamino)propanoic acid

• ChemBase ID: 2719
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: c1(ccccc1)C[C@@H](C(=O)O)NS(=O)(=O)N
• Canonical SMILES: OC(=O)[C@@H](NS(=O)(=O)N)Cc1ccccc1
• InChI: InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1
• InChIKey: PHGMHLLGXKQIDY-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-(sulfamoylamino)propanoic acid
• IUPAC Traditional name: @phenylalanine-N-sulfonamide
• Synonyms: Phenylalanine-N-Sulfonamide

Database IDs

• PubChem SID: 160966168; 46507316
• PubChem CID: 446382

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.437971
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.115761
• LogD (pH = 7.4): -3.4573371
• Log P: -0.06455393
• Molar Refractivity: 56.9358 cm^3
• Polarizability: 23.295984 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: -1.82
• Solubility (Water): 3.71e+00 g/l

DETAILS

DrugBank - DB03012

Drug information: experimental