tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate

C24H38N2O8S — CID 177247072

IUPACtert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate
SMILESC#CCNc1ccc(S(=O)(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C24H38N2O8S/c1-7-11-25-21-9-8-20(19-22(21)30-6)35(28,29)26(5)12-14-32-16-18-33-17-15-31-13-10-23(27)34-24(2,3)4/h1,8-9,19,25H,10-18H2,2-6H3
InChIKeyRMTWTQVPNCEVJX-UHFFFAOYSA-N
MW514.64 g/mol
LogP2.14
Rot. Bonds17

About tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 177247072) has the molecular formula C24H38N2O8S and a molecular weight of 514.64 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID177247072
Molecular FormulaC24H38N2O8S
Molecular Weight514.64 g/mol
Exact Mass514.23
IUPAC Nametert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate
SMILESC#CCNc1ccc(S(=O)(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C24H38N2O8S/c1-7-11-25-21-9-8-20(19-22(21)30-6)35(28,29)26(5)12-14-32-16-18-33-17-15-31-13-10-23(27)34-24(2,3)4/h1,8-9,19,25H,10-18H2,2-6H3
InChIKeyRMTWTQVPNCEVJX-UHFFFAOYSA-N
XLogP2.14
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate (CID 177247072) is tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate is C#CCNc1ccc(S(=O)(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is RMTWTQVPNCEVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O8S/c1-7-11-25-21-9-8-20(19-22(21)30-6)35(28,29)26(5)12-14-32-16-18-33-17-15-31-13-10-23(27)34-24(2,3)4/h1,8-9,19,25H,10-18H2,2-6H3.
What are the key properties of tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 514.64 g/mol, XLogP of 2.14, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 177247072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).