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

• ChemBase ID: 70041
• Molecular Formular: C10H17NO6
• Molecular Mass: 247.24508
• Monoisotopic Mass: 247.10558727
• SMILES: C(=O)([C@H](CCC(=O)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO6/c1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13/h6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15)/t6-/m0/s1
• InChIKey: AQTUACKQXJNHFQ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]pentanedioic acid
• Synonyms: Boc-L-glutamic acid; Boc-Glu-OH; Boc-Glu-OH; Boc-Glu-OH; N-α-t-BOC-L-GLUTAMIC ACID; Boc-L-谷氨酸

Database IDs

• CAS Number: 2419-94-5
• MDL Number: MFCD00037297
• Beilstein Number: 2418563
• PubChem SID: 162035766; 24849343
• PubChem CID: 2724758

CALCULATED PROPERTIES

• Acid pKa: 3.58816
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4618819
• LogD (pH = 7.4): -5.698487
• Log P: 0.5602354
• Molar Refractivity: 56.1607 cm^3
• Polarizability: 22.317305 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~110 °C (dec.)
• Optical Rotation: [α]20/D -14.5±2°, c = 1% in methanol

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95+%; 98%
• Linear Formula: (CH3)3COCONHCH(COOH)CH2CH2COOH

DETAILS

MP Biomedicals - 02150491

Crystalline

Sigma Aldrich - 15345

Packaging
5 g in glass bottle