3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid

C12H24N2O4S — CID 113495112

IUPAC3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid
SMILESCCS(=O)CCNC(=O)NC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O4S/c1-5-19(18)7-6-13-11(17)14-9(8-10(15)16)12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyZVGHOVYYFYZWQP-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.94
Rot. Bonds7

About 3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid

3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid (PubChem CID 113495112) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid
PubChem CID113495112
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid
SMILESCCS(=O)CCNC(=O)NC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O4S/c1-5-19(18)7-6-13-11(17)14-9(8-10(15)16)12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyZVGHOVYYFYZWQP-UHFFFAOYSA-N
XLogP0.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylsulfinylethyl)-3-methylurea
CID 115645018
(2S)-2-amino-N-(2-ethylsulfinylethyl)-3-methylbutanamide
CID 103796523
4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 113494470
3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid
CID 113340772
(2R)-2-amino-N-(2-ethylsulfinylethyl)propanamide
CID 103796520
4,4-dimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 106382771
(3R)-4,4-dimethyl-3-(methylamino)pentanoic acid;hydrochloride
CID 170900105
3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid
CID 114109065
3-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4,4-dimethylpentanoic acid
CID 83018133
4-amino-N-(2-ethylsulfinylethyl)-3-methoxybutanamide
CID 103156713
3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid
CID 107986943
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid?
The IUPAC name of 3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid (CID 113495112) is 3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid is CCS(=O)CCNC(=O)NC(CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid?
The InChIKey is ZVGHOVYYFYZWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-5-19(18)7-6-13-11(17)14-9(8-10(15)16)12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid?
3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid has a molecular weight of 292.40 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfinylethylcarbamoylamino)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 113495112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).