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

• ChemBase ID: 223722
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: n1(c(cc2c1cccc2)C)CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cn1c(C)cc2c1cccc2)N[C@@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C17H22N4O4/c1-11-9-12-5-2-3-7-14(12)21(11)10-15(22)20-13(16(23)24)6-4-8-19-17(18)25/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13-/m1/s1
• InChIKey: DTBDKLQFCOJEQL-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279632
• PubChem CID: 49652442

CALCULATED PROPERTIES

• Acid pKa: 4.055599
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.1106398
• LogD (pH = 7.4): -2.7807755
• Log P: 0.34554124
• Molar Refractivity: 91.4046 cm^3
• Polarizability: 36.10867 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