(2R)-2-[2-(3-acetyl-1H-indol-1-yl)acetamido]-5-(carbamoylamino)pentanoic acid

• ChemBase ID: 222849
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: NC(=O)NCCC[C@H](C(=O)O)NC(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C18H22N4O5/c1-11(23)13-9-22(15-7-3-2-5-12(13)15)10-16(24)21-14(17(25)26)6-4-8-20-18(19)27/h2-3,5,7,9,14H,4,6,8,10H2,1H3,(H,21,24)(H,25,26)(H3,19,20,27)/t14-/m1/s1
• InChIKey: RGHVFRATSNVCPV-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(3-acetyl-1H-indol-1-yl)acetamido]-5-(carbamoylamino)pentanoic acid
• IUPAC Traditional name: (2R)-2-[2-(3-acetylindol-1-yl)acetamido]-5-(carbamoylamino)pentanoic acid

Database IDs

• PubChem SID: 164278759
• PubChem CID: 45490521

CALCULATED PROPERTIES

• Acid pKa: 3.7099438
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.085574
• LogD (pH = 7.4): -3.5978131
• Log P: -0.2963726
• Molar Refractivity: 96.6577 cm^3
• Polarizability: 38.115433 Å^3
• Polar Surface Area: 143.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds