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

• ChemBase ID: 223345
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: n1(c2c(cc1)cc(cc2)C)CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=O)N)CCn1ccc2c1ccc(c2)C
• InChI: InChI=1S/C18H24N4O4/c1-12-4-5-15-13(11-12)6-9-22(15)10-7-16(23)21-14(17(24)25)3-2-8-20-18(19)26/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H,21,23)(H,24,25)(H3,19,20,26)/t14-/m1/s1
• InChIKey: GHLWJNHGCQQIEP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(carbamoylamino)-2-[3-(5-methyl-1H-indol-1-yl)propanamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-(carbamoylamino)-2-[3-(5-methylindol-1-yl)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164279255
• PubChem CID: 49652153

CALCULATED PROPERTIES

• Acid pKa: 4.0012374
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.61188126
• LogD (pH = 7.4): -2.2619464
• Log P: 0.89641404
• Molar Refractivity: 95.9955 cm^3
• Polarizability: 37.946194 Å^3
• Polar Surface Area: 126.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds