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

• ChemBase ID: 207250
• Molecular Formular: C19H23N3O7
• Molecular Mass: 405.40182
• Monoisotopic Mass: 405.15360009
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C19H23N3O7/c1-9-6-13(23)16-10(2)11(18(27)29-14(16)7-9)8-15(24)22-12(17(25)26)4-3-5-21-19(20)28/h6-7,12,23H,3-5,8H2,1-2H3,(H,22,24)(H,25,26)(H3,20,21,28)/t12-/m0/s1
• InChIKey: IGODCUREOYTJPM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263160
• PubChem CID: 6851301

CALCULATED PROPERTIES

• Acid pKa: 3.3053334
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.9959434
• LogD (pH = 7.4): -3.4283745
• Log P: 0.1848004
• Molar Refractivity: 101.6053 cm^3
• Polarizability: 38.87641 Å^3
• Polar Surface Area: 168.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds