methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate

C22H25FN2O7S — CID 55928747

IUPACmethyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)c1
InChIInChI=1S/C22H25FN2O7S/c1-13(2)20(25-33(29,30)18-8-6-5-7-16(18)23)22(28)32-12-19(26)24-17-11-15(21(27)31-4)10-9-14(17)3/h5-11,13,20,25H,12H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyNJUSTRQRERFSBD-FQEVSTJZSA-N
MW480.51 g/mol
LogP2.41
Rot. Bonds9

About methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate (PubChem CID 55928747) has the molecular formula C22H25FN2O7S and a molecular weight of 480.51 g/mol. Its IUPAC name is methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
PubChem CID55928747
Molecular FormulaC22H25FN2O7S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Namemethyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)c1
InChIInChI=1S/C22H25FN2O7S/c1-13(2)20(25-33(29,30)18-8-6-5-7-16(18)23)22(28)32-12-19(26)24-17-11-15(21(27)31-4)10-9-14(17)3/h5-11,13,20,25H,12H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyNJUSTRQRERFSBD-FQEVSTJZSA-N
XLogP2.41
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55936612
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927425
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744
[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849421
[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324470
methyl 3-[[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 42939175
methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 33240444
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
methyl 3-[[2-[(2,6-difluorophenyl)sulfonylamino]acetyl]amino]-4-methylbenzoate
CID 9495068
methyl 3-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 55925804
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820428

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate (CID 55928747) is methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)c1.
What is the InChIKey of methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is NJUSTRQRERFSBD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN2O7S/c1-13(2)20(25-33(29,30)18-8-6-5-7-16(18)23)22(28)32-12-19(26)24-17-11-15(21(27)31-4)10-9-14(17)3/h5-11,13,20,25H,12H2,1-4H3,(H,24,26)/t20-/m0/s1.
What are the key properties of methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 480.51 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 55928747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).