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

• ChemBase ID: 102114
• Molecular Formular: C12H13NO6
• Molecular Mass: 267.23472
• Monoisotopic Mass: 267.07428714
• SMILES: OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
• InChIKey: XYXYXSKSTZAEJW-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}butanedioic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}butanedioic acid
• Synonyms: N-Cbz-L-aspartic acid; N-Benzyloxycarbonyl-L-aspartic acid; N-CBZ-DL-ASPARTIC ACID; CARBOBENZOXY-L-ASPARTIC ACID; Z-Asp-OH; Z-Asp-OH; Z-L-aspartic acid; N-Z-L-aspartic acid; N-苄氧羰基-L-天冬氨酸; Z-L-天冬氨酸; N-CBZ-L-天冬氨酸

Database IDs

• CAS Number: 4515-21-3; 1152-61-0
• EC Number: 214-568-4
• MDL Number: MFCD00002719
• Beilstein Number: 2336722
• PubChem SID: 162089540; 24849996
• PubChem CID: 2723942

CALCULATED PROPERTIES

• Acid pKa: 3.4672694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5431607
• LogD (pH = 7.4): -4.6141987
• Log P: 0.94208765
• Molar Refractivity: 62.2127 cm^3
• Polarizability: 24.478523 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118 °C; 116-121°C; 117-119 °C(lit.)
• Optical Rotation: [α]20/D +9.0±1.0°, c = 2% in acetic acid; [α]23/D +8.6°, c = 7 in acetic acid; +9 (c=2 in acetic acid)

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 98+%; 99%
• Grade: puriss.
• Linear Formula: HOOCCH2CH(NHCOOCH2C6H5)COOH
• Empirical Formula (Hill Notation): C12H13NO6

DETAILS

MP Biomedicals - 02100210

Crystalline

MP Biomedicals - 05206817

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 162620

Packaging
25 g in poly bottle