[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate

C19H28N4O7S — CID 3259402

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1C
InChIInChI=1S/C19H28N4O7S/c1-12-6-7-14(8-13(12)2)31(28,29)21-9-15(24)20-10-17(26)30-11-16(25)22-18(27)23-19(3,4)5/h6-8,21H,9-11H2,1-5H3,(H,20,24)(H2,22,23,25,27)
InChIKeyKPRDEFQLXZUOGN-UHFFFAOYSA-N
MW456.52 g/mol
LogP-0.13
Rot. Bonds8

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate (PubChem CID 3259402) has the molecular formula C19H28N4O7S and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
PubChem CID3259402
Molecular FormulaC19H28N4O7S
Molecular Weight456.52 g/mol
Exact Mass456.17
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1C
InChIInChI=1S/C19H28N4O7S/c1-12-6-7-14(8-13(12)2)31(28,29)21-9-15(24)20-10-17(26)30-11-16(25)22-18(27)23-19(3,4)5/h6-8,21H,9-11H2,1-5H3,(H,20,24)(H2,22,23,25,27)
InChIKeyKPRDEFQLXZUOGN-UHFFFAOYSA-N
XLogP-0.13
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate (CID 3259402) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1C.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
The InChIKey is KPRDEFQLXZUOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7S/c1-12-6-7-14(8-13(12)2)31(28,29)21-9-15(24)20-10-17(26)30-11-16(25)22-18(27)23-19(3,4)5/h6-8,21H,9-11H2,1-5H3,(H,20,24)(H2,22,23,25,27).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate has a molecular weight of 456.52 g/mol, XLogP of -0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 3259402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).