(2S)-2-{[(tert-butoxy)carbonyl]amino}hex-5-ynoic acid

• ChemBase ID: 140609
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC#C)C(=O)O
• Canonical SMILES: C#CCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
• InChIKey: DPHIBCOGEUVKGB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}hex-5-ynoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]hex-5-ynoic acid
• Synonyms: Boc-Hpg-OH; Boc-L-homopropargyl-Gly-OH; Boc-L-homopropargylglycine; (S)-2-(Boc-amino)-5-hexynoic acid; Boc-L-高炔丙基-Gly-OH; Boc-L-高炔丙基甘氨酸; (S)-2-(Boc-氨基)-5-己炔酸

Database IDs

• CAS Number: 208522-16-1
• MDL Number: MFCD11052897
• Beilstein Number: 10547756
• PubChem SID: 162234851
• PubChem CID: 22942061

CALCULATED PROPERTIES

• Acid pKa: 3.9452987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.044174317
• LogD (pH = 7.4): -1.671709
• Log P: 1.517891
• Molar Refractivity: 57.5579 cm^3
• Polarizability: 22.386127 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -80.0±2.0°, c = 1 in DMF

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96% (HPLC)
• Compostion: carbon, 57.0-59.3%; nitrogen, 5.9-6.4%
• Empirical Formula (Hill Notation): C11H17NO4

DETAILS

Sigma Aldrich - 714240

Packaging
250 mg in glass bottle