(2S)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]-3-methylbutanoic acid

• ChemBase ID: 223893
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cccc2c1n(CCC(=O)N[C@H](C(=O)O)C(C)C)cc2
• InChI: InChI=1S/C17H22N2O4/c1-11(2)15(17(21)22)18-14(20)8-10-19-9-7-12-5-4-6-13(23-3)16(12)19/h4-7,9,11,15H,8,10H2,1-3H3,(H,18,20)(H,21,22)/t15-/m0/s1
• InChIKey: FIODSQFYESBKLW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-methoxyindol-1-yl)propanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164279803
• PubChem CID: 49652574

CALCULATED PROPERTIES

• Acid pKa: 3.870757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57008946
• LogD (pH = 7.4): -1.0244699
• Log P: 2.203985
• Molar Refractivity: 85.5814 cm^3
• Polarizability: 34.502968 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds