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

• ChemBase ID: 223891
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: n1(c2c(cc1)c(OC)ccc2)CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C17H22N4O5/c1-26-14-6-2-5-13-11(14)7-9-21(13)10-15(22)20-12(16(23)24)4-3-8-19-17(18)25/h2,5-7,9,12H,3-4,8,10H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t12-/m1/s1
• InChIKey: PRGGPIDUNBYBCL-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279801
• PubChem CID: 49652573

CALCULATED PROPERTIES

• Acid pKa: 3.7606552
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7518959
• LogD (pH = 7.4): -3.291702
• Log P: -0.011691364
• Molar Refractivity: 92.7181 cm^3
• Polarizability: 36.89321 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