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

• ChemBase ID: 224147
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: n1(c2c(cc1)c(ccc2)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)CCn1ccc2c1cccc2C
• InChI: InChI=1S/C18H24N4O4/c1-12-4-2-6-15-13(12)7-10-22(15)11-8-16(23)21-14(17(24)25)5-3-9-20-18(19)26/h2,4,6-7,10,14H,3,5,8-9,11H2,1H3,(H,21,23)(H,24,25)(H3,19,20,26)/t14-/m1/s1
• InChIKey: BWRXTAKGZBZTPZ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280057
• PubChem CID: 51052133

CALCULATED PROPERTIES

• Acid pKa: 3.9989557
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.61407185
• LogD (pH = 7.4): -2.2632554
• Log P: 0.89641404
• Molar Refractivity: 95.9955 cm^3
• Polarizability: 37.946674 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