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

• ChemBase ID: 201832
• Molecular Formular: C19H23N3O7
• Molecular Mass: 405.40182
• Monoisotopic Mass: 405.15360009
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C19H23N3O7/c1-10-12-6-5-11(28-2)8-15(12)29-18(26)13(10)9-16(23)22-14(17(24)25)4-3-7-21-19(20)27/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,22,23)(H,24,25)(H3,20,21,27)/t14-/m0/s1
• InChIKey: OWTLTVRMNKSRJY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257742
• PubChem CID: 1762300

CALCULATED PROPERTIES

• Acid pKa: 3.4176714
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2533982
• LogD (pH = 7.4): -3.581109
• Log P: -0.18272693
• Molar Refractivity: 101.0464 cm^3
• Polarizability: 39.01431 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