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

• ChemBase ID: 199535
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H17NO6/c1-8-11-4-3-10(18)7-13(11)23-16(22)12(8)5-6-14(19)17-9(2)15(20)21/h3-4,7,9,18H,5-6H2,1-2H3,(H,17,19)(H,20,21)/t9-/m0/s1
• InChIKey: SQMWWMUHXZKECN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255445
• PubChem CID: 5417150

CALCULATED PROPERTIES

• Acid pKa: 3.4269419
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8569565
• LogD (pH = 7.4): -2.3401995
• Log P: 1.207116
• Molar Refractivity: 80.3334 cm^3
• Polarizability: 31.01355 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds