2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C10H19N3O4S — CID 16792440

IUPAC2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C10H19N3O4S/c1-13(2)8(14)6-11-10(17)12-7(9(15)16)4-5-18-3/h7H,4-6H2,1-3H3,(H,15,16)(H2,11,12,17)
InChIKeyZYFJIMWDXVSECH-UHFFFAOYSA-N
MW277.35 g/mol
LogP-0.42
Rot. Bonds7

About 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid

2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 16792440) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID16792440
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C10H19N3O4S/c1-13(2)8(14)6-11-10(17)12-7(9(15)16)4-5-18-3/h7H,4-6H2,1-3H3,(H,15,16)(H2,11,12,17)
InChIKeyZYFJIMWDXVSECH-UHFFFAOYSA-N
XLogP-0.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid
CID 62480257
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 29042015
(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909786
4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
CID 45253519
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
(2S)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61478566

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 16792440) is 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCC(=O)N(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZYFJIMWDXVSECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-13(2)8(14)6-11-10(17)12-7(9(15)16)4-5-18-3/h7H,4-6H2,1-3H3,(H,15,16)(H2,11,12,17).
What are the key properties of 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 277.35 g/mol, XLogP of -0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 16792440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).