methyl (2R)-2-[(ethoxycarbonyl)amino]-3-(1H-indol-3-yl)-2-methylpropanoate

• ChemBase ID: 168308
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C([C@@](C(=O)OC)(C)NC(=O)OCC)c1c2c([nH]c1)cccc2
• Canonical SMILES: CCOC(=O)N[C@@](C(=O)OC)(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H20N2O4/c1-4-22-15(20)18-16(2,14(19)21-3)9-11-10-17-13-8-6-5-7-12(11)13/h5-8,10,17H,4,9H2,1-3H3,(H,18,20)/t16-/m1/s1
• InChIKey: XFVTYJZJZLTYAQ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(ethoxycarbonyl)amino]-3-(1H-indol-3-yl)-2-methylpropanoate
• IUPAC Traditional name: methyl (2R)-2-[(ethoxycarbonyl)amino]-3-(1H-indol-3-yl)-2-methylpropanoate
• Synonyms: N-(Ethoxycarbonyl)-α-methyl-D-tryptophan Methyl Ester; (S)-N-(Ethoxycarbonyl)-α-methyl-D-tryptophan Methyl Ester

Database IDs

• CAS Number: 170458-98-7
• PubChem SID: 162262440
• PubChem CID: 10402772

CALCULATED PROPERTIES

• Acid pKa: 13.463428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5499828
• LogD (pH = 7.4): 2.5499823
• Log P: 2.5499828
• Molar Refractivity: 81.5012 cm^3
• Polarizability: 32.92507 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid