(2R)-5-(carbamoylamino)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 196823
• Molecular Formular: C21H25N3O7
• Molecular Mass: 431.4391
• Monoisotopic Mass: 431.16925016
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N)CCC3
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=O)N)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H25N3O7/c1-11-16(8-7-13-12-4-2-5-14(12)20(28)31-18(11)13)30-10-17(25)24-15(19(26)27)6-3-9-23-21(22)29/h7-8,15H,2-6,9-10H2,1H3,(H,24,25)(H,26,27)(H3,22,23,29)/t15-/m1/s1
• InChIKey: LXTPCZLWHLPCAR-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(carbamoylamino)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-(carbamoylamino)-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164252733
• PubChem CID: 1749701

CALCULATED PROPERTIES

• Acid pKa: 3.4305005
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.393189
• LogD (pH = 7.4): -2.72981
• Log P: 0.6651936
• Molar Refractivity: 108.7046 cm^3
• Polarizability: 41.88408 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