methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 287109
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: O=C(OC)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-14(15(20)22-4)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18H,9H2,1-4H3,(H,19,21)/t14-/m0/s1
• InChIKey: QXLOVPXUZAOKBL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate
• Synonyms: Boc-Trp-OMe

Database IDs

• CAS Number: 33900-28-6
• MDL Number: MFCD01075094
• PubChem SID: 180672640
• PubChem CID: 7021503

CALCULATED PROPERTIES

• Acid pKa: 13.563363
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8143685
• LogD (pH = 7.4): 2.8143682
• Log P: 2.8143685
• Molar Refractivity: 85.8449 cm^3
• Polarizability: 34.765427 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%