(2R)-2-amino-3-(1H-indol-3-yl)-N-methylpropanamide; oxalic acid

• ChemBase ID: 224287
• Molecular Formular: C14H17N3O5
• Molecular Mass: 307.30188
• Monoisotopic Mass: 307.11682066
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](C(=O)NC)N.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C12H15N3O.C2H2O4/c1-14-12(16)10(13)6-8-7-15-11-5-3-2-4-9(8)11;3-1(4)2(5)6/h2-5,7,10,15H,6,13H2,1H3,(H,14,16);(H,3,4)(H,5,6)/t10-;/m1./s1
• InChIKey: NERHNHKNUYXVAX-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1H-indol-3-yl)-N-methylpropanamide; oxalic acid
• IUPAC Traditional name: (2R)-2-amino-3-(1H-indol-3-yl)-N-methylpropanamide; oxalic acid

Database IDs

• PubChem SID: 164280197
• PubChem CID: 52994291

CALCULATED PROPERTIES

• Acid pKa: 15.759443
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.7650127
• LogD (pH = 7.4): -0.07056349
• Log P: 0.5931105
• Molar Refractivity: 62.9217 cm^3
• Polarizability: 25.653858 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: C2H2O2
• Classification: Genuine Natural Compounds