(2R)-5-(carbamoylamino)-2-[3-(6-chloro-1H-indol-1-yl)propanamido]pentanoic acid

• ChemBase ID: 223786
• Molecular Formular: C17H21ClN4O4
• Molecular Mass: 380.82604
• Monoisotopic Mass: 380.12513285
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=O)N)CCn1ccc2c1cc(Cl)cc2
• InChI: InChI=1S/C17H21ClN4O4/c18-12-4-3-11-5-8-22(14(11)10-12)9-6-15(23)21-13(16(24)25)2-1-7-20-17(19)26/h3-5,8,10,13H,1-2,6-7,9H2,(H,21,23)(H,24,25)(H3,19,20,26)/t13-/m1/s1
• InChIKey: BBXDWIWXOOCXGR-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(carbamoylamino)-2-[3-(6-chloro-1H-indol-1-yl)propanamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-(carbamoylamino)-2-[3-(6-chloroindol-1-yl)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164279696
• PubChem CID: 49652489

CALCULATED PROPERTIES

• Acid pKa: 3.890531
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.62778807
• LogD (pH = 7.4): -2.2314205
• Log P: 0.9870373
• Molar Refractivity: 95.7591 cm^3
• Polarizability: 38.095585 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