(2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido]propanoic acid

• ChemBase ID: 184536
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)N[C@@H](C(=O)O)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N3O5/c1-11(17(24)25)21-16(23)15(22-18(26)27-19(2,3)4)9-12-10-20-14-8-6-5-7-13(12)14/h5-8,10-11,15,20H,9H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t11-,15-/m1/s1
• InChIKey: OMTGYSOMOYJNAP-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2R)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164240446
• PubChem CID: 1779318

CALCULATED PROPERTIES

• Acid pKa: 3.5722632
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.20985144
• LogD (pH = 7.4): -1.2205634
• Log P: 2.1319554
• Molar Refractivity: 98.3732 cm^3
• Polarizability: 39.424828 Å^3
• Polar Surface Area: 120.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds