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

• ChemBase ID: 222091
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C17H22N4O5/c1-26-12-4-5-14-11(9-12)6-8-21(14)10-15(22)20-13(16(23)24)3-2-7-19-17(18)25/h4-6,8-9,13H,2-3,7,10H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13-/m1/s1
• InChIKey: XZXOAEZZMLZWPJ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278001
• PubChem CID: 39377642

CALCULATED PROPERTIES

• Acid pKa: 3.8717098
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6446664
• LogD (pH = 7.4): -3.2396688
• Log P: -0.011691364
• Molar Refractivity: 92.7181 cm^3
• Polarizability: 36.889484 Å^3
• Polar Surface Area: 135.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds