(2R)-5-(carbamoylamino)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]pentanoic acid

• ChemBase ID: 223970
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1cccc2c1n(CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N)cc2
• InChI: InChI=1S/C18H24N4O5/c1-27-14-6-2-4-12-7-10-22(16(12)14)11-8-15(23)21-13(17(24)25)5-3-9-20-18(19)26/h2,4,6-7,10,13H,3,5,8-9,11H2,1H3,(H,21,23)(H,24,25)(H3,19,20,26)/t13-/m1/s1
• InChIKey: NHUCBOCNPNNQCH-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(carbamoylamino)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-(carbamoylamino)-2-[3-(7-methoxyindol-1-yl)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164279880
• PubChem CID: 49652629

CALCULATED PROPERTIES

• Acid pKa: 3.7706873
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5051925
• LogD (pH = 7.4): -3.050279
• Log P: 0.22532137
• Molar Refractivity: 97.4175 cm^3
• Polarizability: 38.729313 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