2-[(2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanamido]acetic acid

• ChemBase ID: 212233
• Molecular Formular: C23H30N4O8
• Molecular Mass: 490.5063
• Monoisotopic Mass: 490.20636394
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)NCC(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)NCC(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C23H30N4O8/c1-12-14-6-8-17(34-3)13(2)20(14)35-22(32)15(12)7-9-18(28)27-16(5-4-10-25-23(24)33)21(31)26-11-19(29)30/h6,8,16H,4-5,7,9-11H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)(H3,24,25,33)/t16-/m0/s1
• InChIKey: MQKSYJSEDVSHRF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanamido]acetic acid
• IUPAC Traditional name: [(2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]pentanamido]acetic acid

Database IDs

• PubChem SID: 164268143
• PubChem CID: 16404331

CALCULATED PROPERTIES

• Acid pKa: 3.8962913
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.9393024
• LogD (pH = 7.4): -3.5455341
• Log P: -0.33002013
• Molar Refractivity: 123.4921 cm^3
• Polarizability: 47.541172 Å^3
• Polar Surface Area: 186.15 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds