(2S)-2-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanamido]propanoic acid

• ChemBase ID: 210989
• Molecular Formular: C22H22ClN3O4
• Molecular Mass: 427.88078
• Monoisotopic Mass: 427.12988388
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1
• Canonical SMILES: O=C([C@@H](NC(=O)c1cc2c(n1C)ccc(c2)Cl)Cc1ccccc1)N[C@H](C(=O)O)C
• InChI: InChI=1S/C22H22ClN3O4/c1-13(22(29)30)24-20(27)17(10-14-6-4-3-5-7-14)25-21(28)19-12-15-11-16(23)8-9-18(15)26(19)2/h3-9,11-13,17H,10H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)/t13-,17-/m0/s1
• InChIKey: CXXSLXBWZJJKJP-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266899
• PubChem CID: 16403594

CALCULATED PROPERTIES

• Acid pKa: 3.7737458
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3330432
• LogD (pH = 7.4): -0.21364228
• Log P: 3.060601
• Molar Refractivity: 113.1935 cm^3
• Polarizability: 44.375095 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds