2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C13H26N2O3S — CID 55009407

IUPAC2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N(C)C(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-9(13(2,3)4)15(5)12(18)14-10(11(16)17)7-8-19-6/h9-10H,7-8H2,1-6H3,(H,14,18)(H,16,17)
InChIKeyHFBJKHOMTYLXJZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.27
Rot. Bonds6

About 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 55009407) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID55009407
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N(C)C(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-9(13(2,3)4)15(5)12(18)14-10(11(16)17)7-8-19-6/h9-10H,7-8H2,1-6H3,(H,14,18)(H,16,17)
InChIKeyHFBJKHOMTYLXJZ-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 55009895
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55174161
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104869341
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 55009407) is 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N(C)C(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HFBJKHOMTYLXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-9(13(2,3)4)15(5)12(18)14-10(11(16)17)7-8-19-6/h9-10H,7-8H2,1-6H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 55009407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).