2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C12H22N2O3S — CID 61184704

IUPAC2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESC=C(C)CN(CC)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-5-14(8-9(2)3)12(17)13-10(11(15)16)6-7-18-4/h10H,2,5-8H2,1,3-4H3,(H,13,17)(H,15,16)
InChIKeyUGWPPVJOFFETTJ-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.80
Rot. Bonds8

About 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61184704) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61184704
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESC=C(C)CN(CC)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-5-14(8-9(2)3)12(17)13-10(11(15)16)6-7-18-4/h10H,2,5-8H2,1,3-4H3,(H,13,17)(H,15,16)
InChIKeyUGWPPVJOFFETTJ-UHFFFAOYSA-N
XLogP1.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910595
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102995366
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
(2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
CID 104910508
CID 170843089
CID 170843089

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 61184704) is 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is C=C(C)CN(CC)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UGWPPVJOFFETTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-5-14(8-9(2)3)12(17)13-10(11(15)16)6-7-18-4/h10H,2,5-8H2,1,3-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61184704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).