(2R)-5-(carbamoylamino)-2-[2-(4-methyl-1H-indol-1-yl)acetamido]pentanoic acid

• ChemBase ID: 223634
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: n1(c2c(cc1)c(ccc2)C)CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cn1ccc2c1cccc2C)N[C@@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C17H22N4O4/c1-11-4-2-6-14-12(11)7-9-21(14)10-15(22)20-13(16(23)24)5-3-8-19-17(18)25/h2,4,6-7,9,13H,3,5,8,10H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13-/m1/s1
• InChIKey: GLQWOMRSYSSFQS-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(carbamoylamino)-2-[2-(4-methyl-1H-indol-1-yl)acetamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-(carbamoylamino)-2-[2-(4-methylindol-1-yl)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164279544
• PubChem CID: 49652376

CALCULATED PROPERTIES

• Acid pKa: 3.926886
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.920391
• LogD (pH = 7.4): -2.5400925
• Log P: 0.6594013
• Molar Refractivity: 91.2961 cm^3
• Polarizability: 36.110016 Å^3
• Polar Surface Area: 126.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds