2-amino-3-({[(4-ethylphenyl)carbamoyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 234698
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: C(=O)(C(N)CSCC(=O)Nc1ccc(cc1)CC)O
• Canonical SMILES: CCc1ccc(cc1)NC(=O)CSCC(C(=O)O)N
• InChI: InChI=1S/C13H18N2O3S/c1-2-9-3-5-10(6-4-9)15-12(16)8-19-7-11(14)13(17)18/h3-6,11H,2,7-8,14H2,1H3,(H,15,16)(H,17,18)
• InChIKey: PTAMJKMIRUPLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-({[(4-ethylphenyl)carbamoyl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-({[(4-ethylphenyl)carbamoyl]methyl}sulfanyl)propanoic acid
• Synonyms: 2-amino-3-({2-[(4-ethylphenyl)amino]-2-oxoethyl}thio)propanoic acid

Database IDs

• MDL Number: MFCD06337008
• PubChem SID: 164290608
• PubChem CID: 3758764

CALCULATED PROPERTIES

• Acid pKa: 1.9155266
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.84623444
• LogD (pH = 7.4): -0.8608785
• Log P: -0.84630644
• Molar Refractivity: 77.0263 cm^3
• Polarizability: 29.457476 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.27

Product Information

• Purity: 95%