3-[(3-{2-[2-(3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propoxy)ethoxy]ethoxy}propyl)carbamoyl]propanoic acid

• ChemBase ID: 140583
• Molecular Formular: C29H38N2O8
• Molecular Mass: 542.62062
• Monoisotopic Mass: 542.26281619
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCCOCCOCCOCCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C29H38N2O8/c32-27(11-12-28(33)34)30-13-5-15-36-17-19-38-20-18-37-16-6-14-31-29(35)39-21-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-4,7-10,26H,5-6,11-21H2,(H,30,32)(H,31,35)(H,33,34)
• InChIKey: VWGYNWSOHMVYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-{2-[2-(3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propoxy)ethoxy]ethoxy}propyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(3-{2-[2-(3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propoxy)ethoxy]ethoxy}propyl)carbamoyl]propanoic acid
• Synonyms: 17-Oxo-6,9,12-trioxa-2,16-diazaeicosanedioic acid 1-(9H-fluoren-9-ylmethyl)ester; N-Fmoc-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-(9H-芴-9-基甲基)酯; N-Fmoc-N″-琥珀酰-4,7,10-三氧-1,13-十三烷二胺

Database IDs

• CAS Number: 172089-14-4
• MDL Number: MFCD05663769
• PubChem SID: 162234826
• PubChem CID: 17040159

CALCULATED PROPERTIES

• Acid pKa: 4.183782
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.49023917
• LogD (pH = 7.4): -1.2201395
• Log P: 1.824288
• Molar Refractivity: 145.1468 cm^3
• Polarizability: 57.56222 Å^3
• Polar Surface Area: 132.42 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95% (HPLC)
• Empirical Formula (Hill Notation): C29H38N2O8

DETAILS

Sigma Aldrich - 671517

Packaging
1, 5 g in glass bottle