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

• ChemBase ID: 211787
• Molecular Formular: C21H25ClN4O8
• Molecular Mass: 496.8982
• Monoisotopic Mass: 496.13609146
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)N[C@H](C(=O)NCC(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)NCC(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C21H25ClN4O8/c1-10-11(20(32)34-16-8-15(27)13(22)7-12(10)16)4-5-17(28)26-14(3-2-6-24-21(23)33)19(31)25-9-18(29)30/h7-8,14,27H,2-6,9H2,1H3,(H,25,31)(H,26,28)(H,29,30)(H3,23,24,33)/t14-/m0/s1
• InChIKey: WMAGDLPHMLGPPT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267697
• PubChem CID: 16404073

CALCULATED PROPERTIES

• Acid pKa: 3.894244
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -2.0693715
• LogD (pH = 7.4): -4.760275
• Log P: -0.3852909
• Molar Refractivity: 118.7734 cm^3
• Polarizability: 45.86316 Å^3
• Polar Surface Area: 197.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds