(2S)-5-(carbamoylamino)-2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid

• ChemBase ID: 203608
• Molecular Formular: C19H22ClN3O7
• Molecular Mass: 439.84688
• Monoisotopic Mass: 439.11462774
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)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)cc(c(c2)O)Cl
• InChI: InChI=1S/C19H22ClN3O7/c1-9-10(18(28)30-15-8-14(24)12(20)7-11(9)15)4-5-16(25)23-13(17(26)27)3-2-6-22-19(21)29/h7-8,13,24H,2-6H2,1H3,(H,23,25)(H,26,27)(H3,21,22,29)/t13-/m0/s1
• InChIKey: XGXOZGUERVOFMS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164259518
• PubChem CID: 6851235

CALCULATED PROPERTIES

• Acid pKa: 3.49065
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.3547337
• LogD (pH = 7.4): -3.817401
• Log P: 0.71999234
• Molar Refractivity: 105.9699 cm^3
• Polarizability: 40.907852 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