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

• ChemBase ID: 103062
• Molecular Formular: C9H15NO6
• Molecular Mass: 233.2185
• Monoisotopic Mass: 233.08993721
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[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
• InChIKey: KAJBMCZQVSQJDE-YFKPBYRVSA-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: Boc-L-aspartic acid; Boc-Asp-OH; N-Boc-L-aspartic acid; Boc-Asp-OH; N-(tert-Butoxycarbonyl)-L-aspartic acid; N-α-t-BOC-L-ASPARTIC ACID; N-(叔丁氧羰基)-L-天冬氨酸; Boc-L-天冬氨酸; N-Boc-L-天冬氨酸

Database IDs

• CAS Number: 13726-67-5
• EC Number: 237-294-7
• MDL Number: MFCD00037279
• Beilstein Number: 1913973
• PubChem SID: 162090182; 24865571
• PubChem CID: 99718

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: 115°C; 116-118 °C(lit.)
• Optical Rotation: [α]20/D -5.0±1°, c = 1% in methanol; [α]20/D -6.0°, c = 1 in methanol; -5.5 (c=1 in methanol)

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760)

Product Information

• Purity: ≥99.0% (TLC); 98+%; 99%
• Grade: puriss.
• Linear Formula: (CH3)3COCONHCH(COOH)CH2COOH

DETAILS

MP Biomedicals - 02150483

Crystalline

Sigma Aldrich - 408468

Packaging
1 g in glass bottle