2-amino-3-({1-[(prop-2-yn-1-yl)carbamoyl]ethyl}sulfanyl)propanoic acid

• ChemBase ID: 263377
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: C(=O)(C(CSC(C(=O)NCC#C)C)N)O
• Canonical SMILES: CC(C(=O)NCC#C)SCC(C(=O)O)N
• InChI: InChI=1S/C9H14N2O3S/c1-3-4-11-8(12)6(2)15-5-7(10)9(13)14/h1,6-7H,4-5,10H2,2H3,(H,11,12)(H,13,14)
• InChIKey: ADQCKZNRYSCAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-({1-[(prop-2-yn-1-yl)carbamoyl]ethyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-({1-[(prop-2-yn-1-yl)carbamoyl]ethyl}sulfanyl)propanoic acid
• Synonyms: 2-amino-3-{[1-(prop-2-yn-1-ylcarbamoyl)ethyl]sulfanyl}propanoic acid

Database IDs

• MDL Number: MFCD12169898
• PubChem SID: 164319287
• PubChem CID: 43414233

CALCULATED PROPERTIES

• Acid pKa: 2.0359435
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0246985
• LogD (pH = 7.4): -3.039443
• Log P: -3.0248342
• Molar Refractivity: 57.8998 cm^3
• Polarizability: 22.591656 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.244

Product Information

• Purity: 95%