(2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid

• ChemBase ID: 200214
• Molecular Formular: C20H25N3O7
• Molecular Mass: 419.4284
• Monoisotopic Mass: 419.16925016
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C20H25N3O7/c1-11-13-6-5-12(29-2)10-16(13)30-19(27)14(11)7-8-17(24)23-15(18(25)26)4-3-9-22-20(21)28/h5-6,10,15H,3-4,7-9H2,1-2H3,(H,23,24)(H,25,26)(H3,21,22,28)/t15-/m0/s1
• InChIKey: DWYUPVQRICGBDV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164256124
• PubChem CID: 1757157

CALCULATED PROPERTIES

• Acid pKa: 3.5292895
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7016951
• LogD (pH = 7.4): -3.1046
• Log P: 0.2618417
• Molar Refractivity: 105.6474 cm^3
• Polarizability: 40.83935 Å^3
• Polar Surface Area: 157.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds