(2S)-2-{[(tert-butoxy)carbonyl]amino}butanedioic acid

• ChemBase ID: 135255
• Molecular Formular: C9H15NO6
• Molecular Mass: 234.2119089
• Monoisotopic Mass: 234.0869721
• SMILES: CC(C)(C)OC(=O)[15NH][C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)[15NH][C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1/i10+1
• InChIKey: KAJBMCZQVSQJDE-PYWYPUIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}butanedioic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]butanedioic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-aspartic acid-15N; L-Aspartic-15N acid, N-t-Boc derivative; Boc-Asp-OH-15N; N-(叔丁氧羰基)-L-天冬氨酸-15N; L-天冬氨酸-15N, N-t-Boc 衍生物; Boc-L-天冬氨酸-15N

Database IDs

• CAS Number: 204523-15-9
• MDL Number: MFCD00209688
• PubChem SID: 24881235; 162229530
• PubChem CID: 16217403

CALCULATED PROPERTIES

• Acid pKa: 3.6127024
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9101578
• LogD (pH = 7.4): -4.9665995
• Log P: 0.27157417
• Molar Refractivity: 51.4057 cm^3
• Polarizability: 20.511183 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118 °C(lit.)
• Optical Rotation: [α]20/D -7.3°, c = 2 in DMF
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 234.21 by atom % calculation
• Linear Formula: HO2CCH2CH(15NH-Boc)CO2H

DETAILS

Sigma Aldrich - 588792

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.