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

• ChemBase ID: 223567
• Molecular Formular: C19H24N4O5
• Molecular Mass: 388.41766
• Monoisotopic Mass: 388.17466989
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N)C(=O)C
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=O)N)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C19H24N4O5/c1-12(24)14-11-23(16-7-3-2-5-13(14)16)10-8-17(25)22-15(18(26)27)6-4-9-21-19(20)28/h2-3,5,7,11,15H,4,6,8-10H2,1H3,(H,22,25)(H,26,27)(H3,20,21,28)/t15-/m1/s1
• InChIKey: KSROGWRNPUBFLA-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279477
• PubChem CID: 49652324

CALCULATED PROPERTIES

• Acid pKa: 3.8316367
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7310082
• LogD (pH = 7.4): -3.3069284
• Log P: -0.059359845
• Molar Refractivity: 101.3571 cm^3
• Polarizability: 39.949486 Å^3
• Polar Surface Area: 143.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds