4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid

C8H15N3O4S — CID 63957476

IUPAC4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
SMILESCSCCNC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C8H15N3O4S/c1-16-3-2-10-8(15)11-5(7(13)14)4-6(9)12/h5H,2-4H2,1H3,(H2,9,12)(H,13,14)(H2,10,11,15)
InChIKeyVUIQDACCTLUMRJ-UHFFFAOYSA-N
MW249.29 g/mol
LogP-1.02
Rot. Bonds7

About 4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid

4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 63957476) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
PubChem CID63957476
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Name4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
SMILESCSCCNC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C8H15N3O4S/c1-16-3-2-10-8(15)11-5(7(13)14)4-6(9)12/h5H,2-4H2,1H3,(H2,9,12)(H,13,14)(H2,10,11,15)
InChIKeyVUIQDACCTLUMRJ-UHFFFAOYSA-N
XLogP-1.02
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(3-methylsulfanylpropylcarbamoylamino)-4-oxobutanoic acid
CID 63957721
(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494157
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid
CID 106340374
(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
CID 63716980
(2S)-4-amino-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
CID 63714734
4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
CID 61197619
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 43171450
(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718851
4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004390
4-amino-2-(2-cyclopentylethylcarbamoylamino)-4-oxobutanoic acid
CID 61205396

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid (CID 63957476) is 4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid is CSCCNC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is VUIQDACCTLUMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4S/c1-16-3-2-10-8(15)11-5(7(13)14)4-6(9)12/h5H,2-4H2,1H3,(H2,9,12)(H,13,14)(H2,10,11,15).
What are the key properties of 4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid?
4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 249.29 g/mol, XLogP of -1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 63957476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).