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

• ChemBase ID: 198762
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)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(c2)O
• InChI: InChI=1S/C18H21NO6/c1-9(2)16(17(22)23)19-15(21)7-6-13-10(3)12-5-4-11(20)8-14(12)25-18(13)24/h4-5,8-9,16,20H,6-7H2,1-3H3,(H,19,21)(H,22,23)/t16-/m0/s1
• InChIKey: CWMLRUNGSXECOH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254672
• PubChem CID: 5417124

CALCULATED PROPERTIES

• Acid pKa: 3.5788403
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.17653337
• LogD (pH = 7.4): -1.4070755
• Log P: 2.0946112
• Molar Refractivity: 89.329 cm^3
• Polarizability: 34.66987 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds