(2R)-2-{2-[6-(benzyloxy)-1H-indol-1-yl]acetamido}-5-(carbamoylamino)pentanoic acid

• ChemBase ID: 223880
• Molecular Formular: C23H26N4O5
• Molecular Mass: 438.47634
• Monoisotopic Mass: 438.19031995
• SMILES: n1(c2c(cc1)ccc(c2)OCc1ccccc1)CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cn1ccc2c1cc(OCc1ccccc1)cc2)N[C@@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C23H26N4O5/c24-23(31)25-11-4-7-19(22(29)30)26-21(28)14-27-12-10-17-8-9-18(13-20(17)27)32-15-16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,19H,4,7,11,14-15H2,(H,26,28)(H,29,30)(H3,24,25,31)/t19-/m1/s1
• InChIKey: JNRFZDKHNLKWJT-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[6-(benzyloxy)-1H-indol-1-yl]acetamido}-5-(carbamoylamino)pentanoic acid
• IUPAC Traditional name: (2R)-2-{2-[6-(benzyloxy)indol-1-yl]acetamido}-5-(carbamoylamino)pentanoic acid

Database IDs

• PubChem SID: 164279790
• PubChem CID: 49652562

CALCULATED PROPERTIES

• Acid pKa: 3.7270308
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.059910502
• LogD (pH = 7.4): -1.5815991
• Log P: 1.7127818
• Molar Refractivity: 117.3307 cm^3
• Polarizability: 46.440723 Å^3
• Polar Surface Area: 135.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds