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

• ChemBase ID: 38748
• Molecular Formular: C11H19NO6
• Molecular Mass: 261.27166
• Monoisotopic Mass: 261.12123733
• SMILES: C(CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCC(=O)O
• InChI: InChI=1S/C11H19NO6/c1-11(2,3)18-10(17)12-7(9(15)16)5-4-6-8(13)14/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m0/s1
• InChIKey: QDTDLMJRZPSKDM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}hexanedioic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]hexanedioic acid
• Synonyms: Boc-L-homoglutamic acid; N-Boc-L-2-aminoadipic acid; Boc-Aad-OH; Boc-L-2-aminoadipic acid; Boc-L-高谷氨酸; N-Boc-L-2-氨基己二酸

Database IDs

• CAS Number: 77302-72-8
• MDL Number: MFCD00063354
• Beilstein Number: 5046526
• PubChem SID: 161002055; 24849043
• PubChem CID: 11173029

CALCULATED PROPERTIES

• Acid pKa: 3.4399433
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4180417
• LogD (pH = 7.4): -5.503157
• Log P: 1.004804
• Molar Refractivity: 60.7617 cm^3
• Polarizability: 24.128103 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C11H19NO6

DETAILS

Sigma Aldrich - 15054

Packaging
1 g in poly tube