methyl (2S)-3-methyl-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}pentanoate

• ChemBase ID: 211834
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: C(=O)(N[C@H](C(=O)OC)C(CC)C)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)Nc1ccc2c(c1)ccc(=O)o2)C
• InChI: InChI=1S/C17H20N2O5/c1-4-10(2)15(16(21)23-3)19-17(22)18-12-6-7-13-11(9-12)5-8-14(20)24-13/h5-10,15H,4H2,1-3H3,(H2,18,19,22)/t10?,15-/m0/s1
• InChIKey: WJRSRHGYIWMFOW-WRXSAAJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}pentanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-{[(2-oxochromen-6-yl)carbamoyl]amino}pentanoate

Database IDs

• PubChem SID: 164267744
• PubChem CID: 16404104

CALCULATED PROPERTIES

• Acid pKa: 13.714022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.435906
• LogD (pH = 7.4): 2.4359057
• Log P: 2.435906
• Molar Refractivity: 88.9292 cm^3
• Polarizability: 33.580193 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds