(2S)-2-[3-(4-chloro-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 223241
• Molecular Formular: C16H19ClN2O3S
• Molecular Mass: 354.85166
• Monoisotopic Mass: 354.08049116
• SMILES: c12ccn(c1cccc2Cl)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCn1ccc2c1cccc2Cl
• InChI: InChI=1S/C16H19ClN2O3S/c1-23-10-7-13(16(21)22)18-15(20)6-9-19-8-5-11-12(17)3-2-4-14(11)19/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: KRBCCTRBZKJMBP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(4-chloro-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[3-(4-chloroindol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164279151
• PubChem CID: 49652081

CALCULATED PROPERTIES

• Acid pKa: 3.9945347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2149036
• LogD (pH = 7.4): -0.43256217
• Log P: 2.729634
• Molar Refractivity: 92.0161 cm^3
• Polarizability: 36.92745 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds