2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C12H22N2O3S — CID 108911326

IUPAC2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N/C=C/C(C)(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)6-7-13-11(17)14-9(10(15)16)5-8-18-4/h6-7,9H,5,8H2,1-4H3,(H,15,16)(H2,13,14,17)/b7-6+
InChIKeyWJXDWDRDNHPHFA-VOTSOKGWSA-N
MW274.39 g/mol
LogP2.05
Rot. Bonds6

About 2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid

2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108911326) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108911326
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N/C=C/C(C)(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-12(2,3)6-7-13-11(17)14-9(10(15)16)5-8-18-4/h6-7,9H,5,8H2,1-4H3,(H,15,16)(H2,13,14,17)/b7-6+
InChIKeyWJXDWDRDNHPHFA-VOTSOKGWSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108914628
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 29042015
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
(2S)-2-(ethenylamino)-4-methylsulfanylbutanoic acid
CID 130301190
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104862178
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 106097960

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 108911326) is 2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N/C=C/C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is WJXDWDRDNHPHFA-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2,3)6-7-13-11(17)14-9(10(15)16)5-8-18-4/h6-7,9H,5,8H2,1-4H3,(H,15,16)(H2,13,14,17)/b7-6+.
What are the key properties of 2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 274.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108911326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).