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

• ChemBase ID: 212990
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• 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(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(C)C
• InChI: InChI=1S/C21H29N3O5/c1-11(2)17(20(26)23-18(12(3)4)21(27)28)22-19(25)16-10-13-9-14(29-6)7-8-15(13)24(16)5/h7-12,17-18H,1-6H3,(H,22,25)(H,23,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: CYXOOPGUIBKWAZ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268900
• PubChem CID: 7070101

CALCULATED PROPERTIES

• Acid pKa: 3.941956
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.85226285
• LogD (pH = 7.4): -0.7738633
• Log P: 2.4175491
• Molar Refractivity: 108.2241 cm^3
• Polarizability: 42.79946 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds