(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid

• ChemBase ID: 134793
• Molecular Formular: C9H16N2O5
• Molecular Mass: 233.2271489
• Monoisotopic Mass: 233.10295652
• SMILES: CC(C)(C)OC(=O)[15NH][C@@H](CC(=O)N)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)[15NH][C@H](C(=O)O)CC(=O)N
• InChI: InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1/i11+1
• InChIKey: FYYSQDHBALBGHX-NPNNMFHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid
• IUPAC Traditional name: Boc-Asn
• Synonyms: N-(tert-Butoxycarbonyl)-L-asparagine-(amine-15N); L-Asparagine-(amine-15N), α-N-t-Boc derivative; Boc-Asn-OH-(α-amine-15N); N-(叔丁氧羰基)-L-天冬酰胺-15N1(胺-15N); L-天冬酰胺-15N1 (胺-15N), α-N-t-Boc 衍生物; Boc-L-天冬酰胺-α-胺-15N

Database IDs

• CAS Number: 287484-41-7
• MDL Number: MFCD01075628
• PubChem SID: 162229069
• PubChem CID: 71308914

CALCULATED PROPERTIES

• Acid pKa: 3.7800312
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2568529
• LogD (pH = 7.4): -3.806808
• Log P: -0.53536844
• Molar Refractivity: 53.2279 cm^3
• Polarizability: 21.140646 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -7.3°, c = 2 in DMF
• Mass Shift: M+1

Safety Information

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

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 233.22 by atom % calculation
• Linear Formula: H2NCOCH2CH(15NH-Boc)CO2H

DETAILS

Sigma Aldrich - 579785

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.