(2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid

• ChemBase ID: 38590
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: C([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C#C
• Canonical SMILES: C#CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
• InChIKey: AMKHAJIFPHJYMH-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]pent-4-ynoic acid
• Synonyms: Boc-Pra-OH; (S)-2-(Boc-amino)-4-pentynoic acid; Boc-L-2-propargylglycine; Boc-propargyl-Gly-OH; (2S)-2-[(tert-Butoxycarbonyl)amino]pent-4-ynoic acid; 2-Propargyl-L-glycine, N-BOC protected; N-Boc-2-propargyl-L-glycine; (S)-2-((tert-Butoxycarbonyl)amino)pent-4-ynoic acid; (2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid; Boc-L-propargylglycine; (S)-2-(Boc-氨基)-4-戊炔酸; Boc-L-2-炔丙基甘氨酸; N-Boc-2-炔丙基-L-甘氨酸

Database IDs

• CAS Number: 63039-48-5
• MDL Number: MFCD01320855
• Beilstein Number: 5739897
• PubChem SID: 161001897
• PubChem CID: 2734488

CALCULATED PROPERTIES

• Acid pKa: 3.8503652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.580246
• LogD (pH = 7.4): -2.1652043
• Log P: 1.0733224
• Molar Refractivity: 52.9569 cm^3
• Polarizability: 20.56236 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D 26.0±2.0°, c = 1 in methanol
• Hydrophobicity(logP): 1.222

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%
• Empirical Formula (Hill Notation): C10H15NO4

DETAILS

Sigma Aldrich - 712221

Packaging
500 mg in glass bottle