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

C12H22N2O3S — CID 108914628

IUPAC2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N/C=C(\C)C(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-8(2)9(3)7-13-12(17)14-10(11(15)16)5-6-18-4/h7-8,10H,5-6H2,1-4H3,(H,15,16)(H2,13,14,17)/b9-7+
InChIKeyLAVSZENUIIKMEQ-VQHVLOKHSA-N
MW274.39 g/mol
LogP2.05
Rot. Bonds7

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

2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108914628) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108914628
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N/C=C(\C)C(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-8(2)9(3)7-13-12(17)14-10(11(15)16)5-6-18-4/h7-8,10H,5-6H2,1-4H3,(H,15,16)(H2,13,14,17)/b9-7+
InChIKeyLAVSZENUIIKMEQ-VQHVLOKHSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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

2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108911326
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170843089
CID 170843089
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 108914628) is 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(E)-2,3-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)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LAVSZENUIIKMEQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-8(2)9(3)7-13-12(17)14-10(11(15)16)5-6-18-4/h7-8,10H,5-6H2,1-4H3,(H,15,16)(H2,13,14,17)/b9-7+.
What are the key properties of 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 274.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108914628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).