2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid

C13H26N2O3S — CID 65042509

IUPAC2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCCC(CC)(CC)NC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-5-13(6-2,7-3)15-12(18)14-10(11(16)17)8-9-19-4/h10H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyVUVRUEAWZXLYCB-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.46
Rot. Bonds9

About 2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid

2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 65042509) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID65042509
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCCC(CC)(CC)NC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-5-13(6-2,7-3)15-12(18)14-10(11(16)17)8-9-19-4/h10H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyVUVRUEAWZXLYCB-UHFFFAOYSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104862178
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 106097960
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 29042015
CID 170843089
CID 170843089
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108911326

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 65042509) is 2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid is CCC(CC)(CC)NC(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is VUVRUEAWZXLYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-5-13(6-2,7-3)15-12(18)14-10(11(16)17)8-9-19-4/h10H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 65042509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).