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

• ChemBase ID: 222845
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: n1(ccc2c1cccc2)CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)N[C@@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C16H20N4O4/c17-16(24)18-8-3-5-12(15(22)23)19-14(21)10-20-9-7-11-4-1-2-6-13(11)20/h1-2,4,6-7,9,12H,3,5,8,10H2,(H,19,21)(H,22,23)(H3,17,18,24)/t12-/m1/s1
• InChIKey: VPRWPHRUEDMXIY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278755
• PubChem CID: 45490518

CALCULATED PROPERTIES

• Acid pKa: 4.0068364
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.35694
• LogD (pH = 7.4): -3.009156
• Log P: 0.1459799
• Molar Refractivity: 86.2549 cm^3
• Polarizability: 34.350533 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