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

• ChemBase ID: 199971
• Molecular Formular: C19H23N3O7
• Molecular Mass: 405.40182
• Monoisotopic Mass: 405.15360009
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)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(c2)O
• InChI: InChI=1S/C19H23N3O7/c1-10-12-5-4-11(23)9-15(12)29-18(27)13(10)6-7-16(24)22-14(17(25)26)3-2-8-21-19(20)28/h4-5,9,14,23H,2-3,6-8H2,1H3,(H,22,24)(H,25,26)(H3,20,21,28)/t14-/m0/s1
• InChIKey: JKCMWTVELNNQTF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255881
• PubChem CID: 6851429

CALCULATED PROPERTIES

• Acid pKa: 3.5308774
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.8483164
• LogD (pH = 7.4): -3.401357
• Log P: 0.11594767
• Molar Refractivity: 101.1651 cm^3
• Polarizability: 38.94691 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