(2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 212639
• Molecular Formular: C20H24ClN3O4
• Molecular Mass: 405.87526
• Monoisotopic Mass: 405.14553394
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)Cl)C
• InChI: InChI=1S/C20H24ClN3O4/c1-11(2)17(19(26)24-8-4-5-15(24)20(27)28)22-18(25)16-10-12-9-13(21)6-7-14(12)23(16)3/h6-7,9-11,15,17H,4-5,8H2,1-3H3,(H,22,25)(H,27,28)/t15-,17-/m0/s1
• InChIKey: CRGORDAPSQTXAX-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164268549
• PubChem CID: 11870974

CALCULATED PROPERTIES

• Acid pKa: 3.826294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88762677
• LogD (pH = 7.4): -0.6856765
• Log P: 2.5644355
• Molar Refractivity: 105.2592 cm^3
• Polarizability: 41.4436 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds