(3S)-6-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-6-oxohexanoic acid

• ChemBase ID: 39372
• Molecular Formular: C18H25NO6
• Molecular Mass: 351.3942
• Monoisotopic Mass: 351.16818753
• SMILES: C(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)CC[C@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C18H25NO6/c1-18(2,3)25-17(23)19-14(11-15(20)21)9-10-16(22)24-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)(H,20,21)/t14-/m0/s1
• InChIKey: JABNOCWCLLYHKE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-6-oxohexanoic acid
• IUPAC Traditional name: (3S)-6-(benzyloxy)-3-[(tert-butoxycarbonyl)amino]-6-oxohexanoic acid
• Synonyms: (S)-3-(Boc-amino)adipic acid 6-benzyl ester; Boc-L-β-homoglutamic acid 6-benzyl ester; Boc-β-Homoglu(OBzl)-OH; Boc-L-beta-homoglutamic acid d-benzyl ester; (S)-3-(Boc-氨基)肥酸-6-苄酯; Boc-L-β-高谷氨酸-6-苄酯

Database IDs

• CAS Number: 218943-30-7
• MDL Number: MFCD01862936
• Beilstein Number: 8079168
• PubChem SID: 24848968; 161002679
• PubChem CID: 2761517

CALCULATED PROPERTIES

• Acid pKa: 4.1706085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1688858
• LogD (pH = 7.4): -0.53781193
• Log P: 2.5154262
• Molar Refractivity: 90.1667 cm^3
• Polarizability: 35.665302 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• 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): C18H25NO6

DETAILS

Sigma Aldrich - 14977

Packaging
1 g in poly tube