(2R)-5-(carbamoylamino)-2-[3-(4-methoxy-1H-indol-1-yl)propanamido]pentanoic acid

• ChemBase ID: 223991
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: c12ccn(c1cccc2OC)CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C18H24N4O5/c1-27-15-6-2-5-14-12(15)7-10-22(14)11-8-16(23)21-13(17(24)25)4-3-9-20-18(19)26/h2,5-7,10,13H,3-4,8-9,11H2,1H3,(H,21,23)(H,24,25)(H3,19,20,26)/t13-/m1/s1
• InChIKey: AHMRPXWGWQHCSQ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(carbamoylamino)-2-[3-(4-methoxy-1H-indol-1-yl)propanamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-(carbamoylamino)-2-[3-(4-methoxyindol-1-yl)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164279901
• PubChem CID: 49652648

CALCULATED PROPERTIES

• Acid pKa: 3.918375
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3626696
• LogD (pH = 7.4): -2.9786806
• Log P: 0.22532137
• Molar Refractivity: 97.4175 cm^3
• Polarizability: 38.72701 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