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

• ChemBase ID: 38741
• Molecular Formular: C13H23NO6
• Molecular Mass: 289.32482
• Monoisotopic Mass: 289.15253746
• SMILES: C(CCCC[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)CCCCCC(=O)O
• InChI: InChI=1S/C13H23NO6/c1-13(2,3)20-12(19)14-9(11(17)18)7-5-4-6-8-10(15)16/h9H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1
• InChIKey: WZVLJRPOVUCTFZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}octanedioic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]octanedioic acid
• Synonyms: Boc-Asu-OH; Boc-L-2-aminosuberic acid; (S)-2-(Boc-amino)octanedioic acid; Boc-L-2-氨基辛二酸; (S)-2-(Boc-氨基)辛二酸

Database IDs

• CAS Number: 66713-87-9
• MDL Number: MFCD00672513
• PubChem SID: 161002048
• PubChem CID: 11022574

CALCULATED PROPERTIES

• Acid pKa: 3.6715682
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0735303
• LogD (pH = 7.4): -4.3635755
• Log P: 1.8939414
• Molar Refractivity: 69.9637 cm^3
• Polarizability: 27.76085 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 10
• 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: ≥96.5% (TLC); 97%
• Optical Purity: ee: 99% (GC)
• Empirical Formula (Hill Notation): C13H23NO6

DETAILS

Sigma Aldrich - 671983

Packaging
1 g in glass bottle
250 mg in glass bottle