ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate

C24H37FN2O8S — CID 154023971

IUPACethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate
SMILESCCOC(=O)CN(COCCCS(=O)(=O)N[C@H](CC)c1ccc(F)c(OCC2CC2)c1)C(=O)OCC
InChIInChI=1S/C24H37FN2O8S/c1-4-21(19-10-11-20(25)22(14-19)35-16-18-8-9-18)26-36(30,31)13-7-12-32-17-27(24(29)34-6-3)15-23(28)33-5-2/h10-11,14,18,21,26H,4-9,12-13,15-17H2,1-3H3/t21-/m1/s1
InChIKeyUTDLNFIYLKLDGC-OAQYLSRUSA-N
MW532.63 g/mol
LogP3.37
Rot. Bonds17

About ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate

ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate (PubChem CID 154023971) has the molecular formula C24H37FN2O8S and a molecular weight of 532.63 g/mol. Its IUPAC name is ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate
PubChem CID154023971
Molecular FormulaC24H37FN2O8S
Molecular Weight532.63 g/mol
Exact Mass532.23
IUPAC Nameethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate
SMILESCCOC(=O)CN(COCCCS(=O)(=O)N[C@H](CC)c1ccc(F)c(OCC2CC2)c1)C(=O)OCC
InChIInChI=1S/C24H37FN2O8S/c1-4-21(19-10-11-20(25)22(14-19)35-16-18-8-9-18)26-36(30,31)13-7-12-32-17-27(24(29)34-6-3)15-23(28)33-5-2/h10-11,14,18,21,26H,4-9,12-13,15-17H2,1-3H3/t21-/m1/s1
InChIKeyUTDLNFIYLKLDGC-OAQYLSRUSA-N
XLogP3.37
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate with MolForge

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Related Compounds

3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate
CID 155370300
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
ethyl 2-[[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-methylsulfamoyl]amino]acetate
CID 134553660
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(4-fluorophenyl)methyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352906
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate
CID 158673498
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
CID 146426259
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(1,3-dioxoisoindol-5-yl)propane-1-sulfonamide
CID 146228283
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide
CID 170119585
5-amino-N-[1-[3-(2-cyclopropylethoxy)-4-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134541012
2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
CID 135186512

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate (CID 154023971) is ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate is CCOC(=O)CN(COCCCS(=O)(=O)N[C@H](CC)c1ccc(F)c(OCC2CC2)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate?
The InChIKey is UTDLNFIYLKLDGC-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H37FN2O8S/c1-4-21(19-10-11-20(25)22(14-19)35-16-18-8-9-18)26-36(30,31)13-7-12-32-17-27(24(29)34-6-3)15-23(28)33-5-2/h10-11,14,18,21,26H,4-9,12-13,15-17H2,1-3H3/t21-/m1/s1.
What are the key properties of ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate?
ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate has a molecular weight of 532.63 g/mol, XLogP of 3.37, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate is sourced from PubChem (CID 154023971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).