(2S)-5-(carbamoylamino)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase ID: 201219
• Molecular Formular: C20H25N3O7
• Molecular Mass: 419.4284
• Monoisotopic Mass: 419.16925016
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C20H25N3O7/c1-10-12-6-7-15(29-3)11(2)17(12)30-19(27)13(10)9-16(24)23-14(18(25)26)5-4-8-22-20(21)28/h6-7,14H,4-5,8-9H2,1-3H3,(H,23,24)(H,25,26)(H3,21,22,28)/t14-/m0/s1
• InChIKey: DGLMXUMTVZWBMQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164257129
• PubChem CID: 1759332

CALCULATED PROPERTIES

• Acid pKa: 3.4422078
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7164706
• LogD (pH = 7.4): -3.0611608
• Log P: 0.33069447
• Molar Refractivity: 106.0876 cm^3
• Polarizability: 40.768433 Å^3
• Polar Surface Area: 157.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds