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

• ChemBase ID: 212281
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C19H25N3O5/c1-10(2)16(19(25)26)21-17(23)11(3)20-18(24)15-9-12-8-13(27-5)6-7-14(12)22(15)4/h6-11,16H,1-5H3,(H,20,24)(H,21,23)(H,25,26)/t11-,16-/m0/s1
• InChIKey: BKSFYVHSVJDXLV-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268191
• PubChem CID: 7070034

CALCULATED PROPERTIES

• Acid pKa: 3.8306887
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1425084
• LogD (pH = 7.4): -1.7179664
• Log P: 1.5300539
• Molar Refractivity: 99.2285 cm^3
• Polarizability: 39.12699 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds