tert-butyl N-(3-aminopropyl)-N-(4-{[(tert-butoxy)carbonyl]amino}butyl)carbamate

• ChemBase ID: 136234
• Molecular Formular: C17H35N3O4
• Molecular Mass: 345.4775
• Monoisotopic Mass: 345.26275662
• SMILES: CC(C)(C)OC(=O)NCCCCN(CCCN)C(=O)OC(C)(C)C
• Canonical SMILES: NCCCN(C(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-11-7-8-12-20(13-9-10-18)15(22)24-17(4,5)6/h7-13,18H2,1-6H3,(H,19,21)
• InChIKey: AGIUPQUTLBAVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminopropyl)-N-(4-{[(tert-butoxy)carbonyl]amino}butyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-aminopropyl)-N-{4-[(tert-butoxycarbonyl)amino]butyl}carbamate
• Synonyms: 1,6-Bis-Boc-1,6,10-triazadecane; N1,N5-Di-Boc-1,8-diamino-5-azaoctane; {4-[(3-Aminopropyl)-tert-butoxycarbonylamino]butyl}carbamic acid tert-butyl ester; N1,N5-Bis-Boc-spermidine; 1,6-双-Boc-1,6,10-三氮杂癸烷; N1,N5-二-Boc-1,8-二氨基-5-氮杂辛烷; {4-[(3-氨丙基)-叔丁氧基羰基氨基]丁基}氨基甲酸叔丁酯; N1,N5-双-Boc-亚精胺

Database IDs

• CAS Number: 68076-39-1
• MDL Number: MFCD04973457
• Beilstein Number: 2059741
• PubChem SID: 162230505
• PubChem CID: 10958907

CALCULATED PROPERTIES

• Acid pKa: 15.9779825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3827908
• LogD (pH = 7.4): -0.658453
• Log P: 1.6257265
• Molar Refractivity: 94.8365 cm^3
• Polarizability: 37.390156 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (TLC)
• Empirical Formula (Hill Notation): C17H35N3O4

DETAILS

Sigma Aldrich - 726281

Packaging
250 mg in glass bottle