3-[(3-{2-[2-(3-{[(tert-butoxy)carbonyl]amino}propoxy)ethoxy]ethoxy}propyl)carbamoyl]propanoic acid

• ChemBase ID: 140327
• Molecular Formular: C19H36N2O8
• Molecular Mass: 420.49774
• Monoisotopic Mass: 420.24716612
• SMILES: CC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)O
• Canonical SMILES: O=C(CCC(=O)O)NCCCOCCOCCOCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H36N2O8/c1-19(2,3)29-18(25)21-9-5-11-27-13-15-28-14-12-26-10-4-8-20-16(22)6-7-17(23)24/h4-15H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)
• InChIKey: RTHQDNQOODHVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-{2-[2-(3-{[(tert-butoxy)carbonyl]amino}propoxy)ethoxy]ethoxy}propyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-({3-[2-(2-{3-[(tert-butoxycarbonyl)amino]propoxy}ethoxy)ethoxy]propyl}carbamoyl)propanoic acid
• Synonyms: 17-Oxo-6,9,12-trioxa-2,16-diazaeicosanedioic acid 1-(1,1-dimethylethyl)ester; N-Boc-N′-succinyl-4,7,10-trioxa-1,13-tridecanediamine; 17-氧代-6,9,12-三氧杂-2,16-二氮杂二十烷二酸 1-(1,1-二甲基乙基)酯; N-Boc-N′-琥珀酰-4,7,10-三氧杂-1,13-十三烷二胺

Database IDs

• CAS Number: 250612-31-8
• MDL Number: MFCD10566970
• PubChem SID: 162234571
• PubChem CID: 21881521

CALCULATED PROPERTIES

• Acid pKa: 4.183782
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6416918
• LogD (pH = 7.4): -3.3520706
• Log P: -0.307643
• Molar Refractivity: 105.94 cm^3
• Polarizability: 41.59151 Å^3
• Polar Surface Area: 132.42 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95% (HPLC)
• Empirical Formula (Hill Notation): C19H36N2O8

DETAILS

Sigma Aldrich - 671401

Packaging
1, 5 g in glass bottle