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

• ChemBase ID: 201080
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C19H23NO6/c1-9(2)16(18(23)24)20-15(22)8-6-13-10(3)12-5-7-14(21)11(4)17(12)26-19(13)25/h5,7,9,16,21H,6,8H2,1-4H3,(H,20,22)(H,23,24)/t16-/m0/s1
• InChIKey: BMXGCWDTEDSBSJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256990
• PubChem CID: 6851198

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.71895236
• LogD (pH = 7.4): -0.7929987
• Log P: 2.6080325
• Molar Refractivity: 94.3702 cm^3
• Polarizability: 36.42836 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.607404

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds