(2S)-2-{2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

• ChemBase ID: 204906
• Molecular Formular: C20H23ClN2O7
• Molecular Mass: 438.85882
• Monoisotopic Mass: 438.11937877
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H23ClN2O7/c1-9(2)18(19(26)27)23-17(25)8-22-16(24)6-12-10(3)11-5-13(21)15(29-4)7-14(11)30-20(12)28/h5,7,9,18H,6,8H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m0/s1
• InChIKey: SNJSGRRICZYRNP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164260816
• PubChem CID: 1771311

CALCULATED PROPERTIES

• Acid pKa: 3.8049898
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.40267876
• LogD (pH = 7.4): -1.965401
• Log P: 1.294698
• Molar Refractivity: 106.8186 cm^3
• Polarizability: 41.63277 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds