2-[(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-3-(1H-indol-3-yl)propanamido]acetic acid

• ChemBase ID: 211245
• Molecular Formular: C27H27N3O7
• Molecular Mass: 505.51918
• Monoisotopic Mass: 505.18490022
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)NCC(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)NCC(=O)O)Cc1c[nH]c2c1cccc2)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C27H27N3O7/c1-14-17-7-9-22(31)15(2)25(17)37-27(36)18(14)8-10-23(32)30-21(26(35)29-13-24(33)34)11-16-12-28-20-6-4-3-5-19(16)20/h3-7,9,12,21,28,31H,8,10-11,13H2,1-2H3,(H,29,35)(H,30,32)(H,33,34)/t21-/m0/s1
• InChIKey: FBADLCOYTSJECJ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-3-(1H-indol-3-yl)propanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-3-(1H-indol-3-yl)propanamido]acetic acid

Database IDs

• PubChem SID: 164267155
• PubChem CID: 16403749

CALCULATED PROPERTIES

• Acid pKa: 3.9066033
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.7702079
• LogD (pH = 7.4): -0.9003933
• Log P: 2.3703425
• Molar Refractivity: 133.8836 cm^3
• Polarizability: 52.392834 Å^3
• Polar Surface Area: 157.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds