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

• ChemBase ID: 223272
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C18H24N4O5/c1-27-13-4-5-15-12(11-13)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: YTSGVCSORUNEDG-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279182
• PubChem CID: 49652105

CALCULATED PROPERTIES

• Acid pKa: 3.9154594
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3654784
• LogD (pH = 7.4): -2.980215
• Log P: 0.22532137
• Molar Refractivity: 97.4175 cm^3
• Polarizability: 38.72326 Å^3
• Polar Surface Area: 135.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds