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

• ChemBase ID: 201452
• Molecular Formular: C20H25N3O7
• Molecular Mass: 419.4284
• Monoisotopic Mass: 419.16925016
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C20H25N3O7/c1-10-12-5-7-15(24)11(2)17(12)30-19(28)13(10)6-8-16(25)23-14(18(26)27)4-3-9-22-20(21)29/h5,7,14,24H,3-4,6,8-9H2,1-2H3,(H,23,25)(H,26,27)(H3,21,22,29)/t14-/m0/s1
• InChIKey: NLAOMFVGKOTUSH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257362
• PubChem CID: 6851205

CALCULATED PROPERTIES

• Acid pKa: 3.554474
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.3107228
• LogD (pH = 7.4): -2.789603
• Log P: 0.6293691
• Molar Refractivity: 106.2063 cm^3
• Polarizability: 40.700756 Å^3
• Polar Surface Area: 168.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds