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

• ChemBase ID: 224038
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCn1ccc2c1c(OC)ccc2)C
• InChI: InChI=1S/C18H24N2O4/c1-4-12(2)16(18(22)23)19-15(21)9-11-20-10-8-13-6-5-7-14(24-3)17(13)20/h5-8,10,12,16H,4,9,11H2,1-3H3,(H,19,21)(H,22,23)/t12-,16+/m1/s1
• InChIKey: IDOVZEORORBLDX-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279948
• PubChem CID: 49652685

CALCULATED PROPERTIES

• Acid pKa: 3.9271932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0690557
• LogD (pH = 7.4): -0.5507775
• Log P: 2.6485536
• Molar Refractivity: 90.1824 cm^3
• Polarizability: 36.34314 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds