(2S)-5-(carbamoylamino)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 195107
• Molecular Formular: C20H25N3O7
• Molecular Mass: 419.4284
• Monoisotopic Mass: 419.16925016
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: Cc1c(OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C20H25N3O7/c1-3-12-9-17(25)30-18-11(2)15(7-6-13(12)18)29-10-16(24)23-14(19(26)27)5-4-8-22-20(21)28/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)(H,26,27)(H3,21,22,28)/t14-/m0/s1
• InChIKey: YUEYFAPJQFYRLD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164251017
• PubChem CID: 1798714

CALCULATED PROPERTIES

• Acid pKa: 3.432924
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.3226916
• LogD (pH = 7.4): -2.6609879
• Log P: 0.73336905
• Molar Refractivity: 106.1497 cm^3
• Polarizability: 40.768143 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