(2S)-2-amino-3-sulfanylpropanamide

• ChemBase ID: 2969
• Molecular Formular: C3H8N2OS
• Molecular Mass: 120.17342
• Monoisotopic Mass: 120.03573389
• SMILES: N[C@H](CS)C(=O)N
• Canonical SMILES: N[C@@H](C(=O)N)CS
• InChI: InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m1/s1
• InChIKey: YEDNBEGNKOANMB-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-sulfanylpropanamide
• IUPAC Traditional name: (2S)-2-amino-3-sulfanylpropanamide
• Synonyms: 2-Amino-3-Mercapto-Propionamide

Database IDs

• PubChem SID: 160966416; 46508809
• PubChem CID: 11715171

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.981607
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -3.7879138
• LogD (pH = 7.4): -2.0983906
• Log P: -1.4212043
• Molar Refractivity: 30.0458 cm^3
• Polarizability: 12.07292 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.77
• LOG S: -0.81
• Solubility (Water): 1.87e+01 g/l

DETAILS

DrugBank - DB03275

Drug information: experimental