[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C20H25N3O7S — CID 3899296

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC(=O)NCc2ccco2)C(C)C)cc1
InChIInChI=1S/C20H25N3O7S/c1-13(2)18(23-31(27,28)16-8-6-14(3)7-9-16)19(25)30-12-17(24)22-20(26)21-11-15-5-4-10-29-15/h4-10,13,18,23H,11-12H2,1-3H3,(H2,21,22,24,26)
InChIKeyDYWRJESRZHXNCV-UHFFFAOYSA-N
MW451.50 g/mol
LogP1.46
Rot. Bonds9

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 3899296) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID3899296
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC(=O)NCc2ccco2)C(C)C)cc1
InChIInChI=1S/C20H25N3O7S/c1-13(2)18(23-31(27,28)16-8-6-14(3)7-9-16)19(25)30-12-17(24)22-20(26)21-11-15-5-4-10-29-15/h4-10,13,18,23H,11-12H2,1-3H3,(H2,21,22,24,26)
InChIKeyDYWRJESRZHXNCV-UHFFFAOYSA-N
XLogP1.46
TPSA143.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24523959
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 51899633
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 2404794
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4687481
N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylpentanamide
CID 42703821
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 24686754
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
1-(furan-2-ylmethyl)-3-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]urea
CID 99823433
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
N-(furan-2-ylmethyl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 18160117
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,3-dimethylbutanamide
CID 24619526

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 3899296) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC(=O)NCc2ccco2)C(C)C)cc1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is DYWRJESRZHXNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-13(2)18(23-31(27,28)16-8-6-14(3)7-9-16)19(25)30-12-17(24)22-20(26)21-11-15-5-4-10-29-15/h4-10,13,18,23H,11-12H2,1-3H3,(H2,21,22,24,26).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 451.50 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 3899296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).