3-[(carbamoylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 255007
• Molecular Formular: C5H9NO3S
• Molecular Mass: 163.19486
• Monoisotopic Mass: 163.03031415
• SMILES: C(=O)(CCSCC(=O)N)O
• Canonical SMILES: OC(=O)CCSCC(=O)N
• InChI: InChI=1S/C5H9NO3S/c6-4(7)3-10-2-1-5(8)9/h1-3H2,(H2,6,7)(H,8,9)
• InChIKey: NPYLQGLCFWKKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(carbamoylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(carbamoylmethyl)sulfanyl]propanoic acid
• Synonyms: 3-[(2-amino-2-oxoethyl)thio]propanoic acid

Database IDs

• MDL Number: MFCD09971379
• PubChem SID: 164310917
• PubChem CID: 28281815

CALCULATED PROPERTIES

• Acid pKa: 4.2582245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0692396
• LogD (pH = 7.4): -3.7985036
• Log P: -0.8054956
• Molar Refractivity: 37.7793 cm^3
• Polarizability: 14.8526125 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.01

Product Information

• Purity: 95%