2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid

C10H20N2O3S — CID 61186777

IUPAC2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCCN(CC)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-4-12(5-2)10(15)11-8(9(13)14)6-7-16-3/h8H,4-7H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyJUGPHOMYAZZZLE-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.24
Rot. Bonds7

About 2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid

2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 61186777) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID61186777
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCCN(CC)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-4-12(5-2)10(15)11-8(9(13)14)6-7-16-3/h8H,4-7H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyJUGPHOMYAZZZLE-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61184704
(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910595
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
(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
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
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 166680311

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 61186777) is 2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid is CCN(CC)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is JUGPHOMYAZZZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-4-12(5-2)10(15)11-8(9(13)14)6-7-16-3/h8H,4-7H2,1-3H3,(H,11,15)(H,13,14).
What are the key properties of 2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid?
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 248.35 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61186777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).