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

• ChemBase ID: 199925
• Molecular Formular: C18H21N3O7
• Molecular Mass: 391.37524
• Monoisotopic Mass: 391.13795003
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C18H21N3O7/c1-9-11-5-4-10(22)7-14(11)28-17(26)12(9)8-15(23)21-13(16(24)25)3-2-6-20-18(19)27/h4-5,7,13,22H,2-3,6,8H2,1H3,(H,21,23)(H,24,25)(H3,19,20,27)/t13-/m0/s1
• InChIKey: DLSPEGRJURWCRI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255835
• PubChem CID: 6851182

CALCULATED PROPERTIES

• Acid pKa: 3.4221127
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.397347
• LogD (pH = 7.4): -3.8799112
• Log P: -0.328621
• Molar Refractivity: 96.5641 cm^3
• Polarizability: 37.123917 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