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

• ChemBase ID: 39378
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-12(9-15(20)21)8-11-10-18-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)/t12-/m0/s1
• InChIKey: TUZZBYOOQVPWSG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(1H-indol-3-yl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(1H-indol-3-yl)butanoic acid
• Synonyms: (S)-3-(Boc-amino)-4-(3-indolyl)butyric acid; Nβ-Boc-L-β-homotryptophan; Boc-β-Homotrp-OH; Boc-L-beta-homotryptophan; (S)-3-(叔丁氧羰基氨基)-4-(3-吲哚基)丁酸; Nβ-Boc-L-β-高色氨酸

Database IDs

• CAS Number: 229639-48-9
• MDL Number: MFCD01862938
• Beilstein Number: 8432655
• PubChem SID: 161002685; 24848973
• PubChem CID: 2761551

CALCULATED PROPERTIES

• Acid pKa: 4.6311536
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8303057
• LogD (pH = 7.4): 0.05320734
• Log P: 2.753298
• Molar Refractivity: 85.7001 cm^3
• Polarizability: 34.5127 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C17H22N2O4

DETAILS

Sigma Aldrich - 14981

Packaging
250 mg in poly bottle