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

• ChemBase ID: 141795
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCN)C(=O)O
• Canonical SMILES: NCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1
• InChIKey: MDCPCLPRWLKUIQ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-amino-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-amino-2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: (S)-4-Amino-2-(tert-butoxycarbonylamino)butanoic acid; Nα-Boc-L-2,4-diaminobutyric acid; Boc-Dab-OH; Boc-L-2,4-Diaminobutyric acid; (S)-4-氨基-2-(叔丁氧羰基氨基)丁酸; Nα-Boc-L-2,4-二氨基丁酸

Database IDs

• CAS Number: 25691-37-6
• MDL Number: MFCD00236841
• Beilstein Number: 4745487
• PubChem SID: 162236029
• PubChem CID: 7019666

CALCULATED PROPERTIES

• Acid pKa: 3.7438796
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4492326
• LogD (pH = 7.4): -2.4447825
• Log P: -2.4438493
• Molar Refractivity: 53.4369 cm^3
• Polarizability: 21.34436 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +7.5±1°, c = 1 in methanol: water (1:1)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; ≥97.0% (TLC); 95+%
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C9H18N2O4

DETAILS

Sigma Aldrich - 712213

Packaging
1 g in glass bottle