3-[({[4-(ethoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]propanoic acid

• ChemBase ID: 238666
• Molecular Formular: C14H17NO5S
• Molecular Mass: 311.35348
• Monoisotopic Mass: 311.08274365
• SMILES: C(=O)(c1ccc(NC(=O)CSCCC(=O)O)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CSCCC(=O)O
• InChI: InChI=1S/C14H17NO5S/c1-2-20-14(19)10-3-5-11(6-4-10)15-12(16)9-21-8-7-13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
• InChIKey: ZNAKYJRRHDQHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06355952
• PubChem SID: 164294576
• PubChem CID: 2492710

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09443723
• LogD (pH = 7.4): -1.4660649
• Log P: 1.7960339
• Molar Refractivity: 81.0083 cm^3
• Polarizability: 30.647078 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.8006203

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.079

Product Information

• Purity: 95%