2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid

C12H24N2O5S — CID 79803525

IUPAC2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)NCC(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H24N2O5S/c1-6-12(7-2,9(15)16)14-10(17)13-8-11(3,4)20(5,18)19/h6-8H2,1-5H3,(H,15,16)(H2,13,14,17)
InChIKeyAJUCGHIHZGCBRP-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.75
Rot. Bonds7

About 2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid

2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid (PubChem CID 79803525) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid
PubChem CID79803525
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Name2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)NCC(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H24N2O5S/c1-6-12(7-2,9(15)16)14-10(17)13-8-11(3,4)20(5,18)19/h6-8H2,1-5H3,(H,15,16)(H2,13,14,17)
InChIKeyAJUCGHIHZGCBRP-UHFFFAOYSA-N
XLogP0.75
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid
CID 115576468
2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]propanoic acid
CID 79555921
2-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-ethylbutanoic acid
CID 79804239
2-ethyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 79803428
2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid
CID 79804642
3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81072041
2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid
CID 79804222
4-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]pentanoic acid
CID 79556227
2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid
CID 79803733
2-[[2-(tert-butylamino)acetyl]amino]-2-ethylbutanoic acid
CID 79803868
3-amino-2,2-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)propanamide
CID 79563054
2-methoxy-3-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]propanoic acid
CID 106110317

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid (CID 79803525) is 2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid is CCC(CC)(NC(=O)NCC(C)(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid?
The InChIKey is AJUCGHIHZGCBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-6-12(7-2,9(15)16)14-10(17)13-8-11(3,4)20(5,18)19/h6-8H2,1-5H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid?
2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid has a molecular weight of 308.40 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79803525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).