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

• ChemBase ID: 106099
• Molecular Formular: C9H16N2O5
• Molecular Mass: 232.23374
• Monoisotopic Mass: 232.10592162
• SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)N)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[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-/m1/s1
• InChIKey: FYYSQDHBALBGHX-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-carbamoylpropanoic acid
• Synonyms: Boc-D-asparagine; Boc-D-Asn-OH; N-α-tert-BOC-D-ASPARAGINE; Boc-D-天冬酰胺

Database IDs

• CAS Number: 75647-01-7
• MDL Number: MFCD00065558
• Beilstein Number: 4843040
• PubChem SID: 24849049; 162092965
• PubChem CID: 1623168

CALCULATED PROPERTIES

• 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
• Acid pKa: 3.7800312

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C9H16N2O5

DETAILS

Sigma Aldrich - 15064

Packaging
5 g in poly bottle