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

• ChemBase ID: 212098
• Molecular Formular: C18H22ClN3O4
• Molecular Mass: 379.83798
• Monoisotopic Mass: 379.12988388
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1cc2c(n1C)ccc(c2)Cl)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H22ClN3O4/c1-9(2)15(18(25)26)21-16(23)10(3)20-17(24)14-8-11-7-12(19)5-6-13(11)22(14)4/h5-10,15H,1-4H3,(H,20,24)(H,21,23)(H,25,26)/t10-,15-/m0/s1
• InChIKey: XACFSEWOGUJZMX-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268008
• PubChem CID: 7070013

CALCULATED PROPERTIES

• Acid pKa: 3.813793
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6028937
• LogD (pH = 7.4): -0.9642247
• Log P: 2.2917697
• Molar Refractivity: 97.5701 cm^3
• Polarizability: 38.49417 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds