(2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 213400
• Molecular Formular: C20H24ClN3O4S
• Molecular Mass: 437.94026
• Monoisotopic Mass: 437.11760494
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)Cl
• InChI: InChI=1S/C20H24ClN3O4S/c1-23-15-6-5-13(21)10-12(15)11-17(23)18(25)22-14(7-9-29-2)19(26)24-8-3-4-16(24)20(27)28/h5-6,10-11,14,16H,3-4,7-9H2,1-2H3,(H,22,25)(H,27,28)/t14-,16-/m0/s1
• InChIKey: XLJXBPKOEOCTPH-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164269310
• PubChem CID: 16405025

CALCULATED PROPERTIES

• Acid pKa: 3.7895684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6160945
• LogD (pH = 7.4): -0.9387747
• Log P: 2.3283684
• Molar Refractivity: 113.3523 cm^3
• Polarizability: 44.50868 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds