[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate

C18H26N4O7S — CID 4841711

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OC(C(=O)NC(N)=O)C(C)C)cc1C
InChIInChI=1S/C18H26N4O7S/c1-10(2)16(17(25)22-18(19)26)29-15(24)9-20-14(23)8-21-30(27,28)13-6-5-11(3)12(4)7-13/h5-7,10,16,21H,8-9H2,1-4H3,(H,20,23)(H3,19,22,25,26)
InChIKeyJLLIOVYGPCHAQF-UHFFFAOYSA-N
MW442.49 g/mol
LogP-0.54
Rot. Bonds9

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate (PubChem CID 4841711) has the molecular formula C18H26N4O7S and a molecular weight of 442.49 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
PubChem CID4841711
Molecular FormulaC18H26N4O7S
Molecular Weight442.49 g/mol
Exact Mass442.15
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OC(C(=O)NC(N)=O)C(C)C)cc1C
InChIInChI=1S/C18H26N4O7S/c1-10(2)16(17(25)22-18(19)26)29-15(24)9-20-14(23)8-21-30(27,28)13-6-5-11(3)12(4)7-13/h5-7,10,16,21H,8-9H2,1-4H3,(H,20,23)(H3,19,22,25,26)
InChIKeyJLLIOVYGPCHAQF-UHFFFAOYSA-N
XLogP-0.54
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate with MolForge

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Related Compounds

[1-(Carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 3990865
[1-(Carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate
CID 4841240
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 5154592
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234408
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 25162703
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2410031
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
CID 3259402
[1-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 4857607
[2-Oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234484
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234641
(1-Morpholin-4-yl-1-oxopropan-2-yl) 2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 24659872
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 27368192

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate (CID 4841711) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OC(C(=O)NC(N)=O)C(C)C)cc1C.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
The InChIKey is JLLIOVYGPCHAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7S/c1-10(2)16(17(25)22-18(19)26)29-15(24)9-20-14(23)8-21-30(27,28)13-6-5-11(3)12(4)7-13/h5-7,10,16,21H,8-9H2,1-4H3,(H,20,23)(H3,19,22,25,26).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate has a molecular weight of 442.49 g/mol, XLogP of -0.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 4841711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).