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

• ChemBase ID: 204549
• Molecular Formular: C18H20ClN3O7
• Molecular Mass: 425.8203
• Monoisotopic Mass: 425.09897768
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C18H20ClN3O7/c1-8-9-5-11(19)13(23)7-14(9)29-17(27)10(8)6-15(24)22-12(16(25)26)3-2-4-21-18(20)28/h5,7,12,23H,2-4,6H2,1H3,(H,22,24)(H,25,26)(H3,20,21,28)/t12-/m0/s1
• InChIKey: UQZGQPSBIROLEM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260459
• PubChem CID: 6851247

CALCULATED PROPERTIES

• Acid pKa: 3.336991
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.947953
• LogD (pH = 7.4): -4.309353
• Log P: 0.27542368
• Molar Refractivity: 101.3689 cm^3
• Polarizability: 39.089348 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