methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(1H-indol-3-yl)butanoate

• ChemBase ID: 152603
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)C[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O4/c1-18(2,3)24-17(22)20-13(10-16(21)23-4)9-12-11-19-15-8-6-5-7-14(12)15/h5-8,11,13,19H,9-10H2,1-4H3,(H,20,22)/t13-/m0/s1
• InChIKey: BTYURQHMNWLTMU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(1H-indol-3-yl)butanoate
• IUPAC Traditional name: methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-(1H-indol-3-yl)butanoate
• Synonyms: Nβ-Boc-L-β-homotryptophan methyl ester; Boc-β-Homotrp-OMe; Nβ-Boc-L-β-高色氨酸甲酯

Database IDs

• MDL Number: MFCD01862965
• PubChem SID: 24850284; 162246748
• PubChem CID: 11624119

CALCULATED PROPERTIES

• Acid pKa: 14.694219
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.899192
• LogD (pH = 7.4): 2.899192
• Log P: 2.899192
• Molar Refractivity: 90.4692 cm^3
• Polarizability: 36.60641 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C18H24N2O4

DETAILS

Sigma Aldrich - 17008

Packaging
250 mg in poly tube