2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea

C11H19N5O6S — CID 18629419

IUPAC2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea
SMILESCSCCC(NC(C)=O)C(=O)O.NC(=O)NC1NC(=O)NC1=O
InChIInChI=1S/C7H13NO3S.C4H6N4O3/c1-5(9)8-6(7(10)11)3-4-12-2;5-3(10)6-1-2(9)8-4(11)7-1/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);1H,(H3,5,6,10)(H2,7,8,9,11)
InChIKeyLWNZJCOLRQMXHS-UHFFFAOYSA-N
MW349.37 g/mol
LogP-1.85
Rot. Bonds6

About 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea

2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea (PubChem CID 18629419) has the molecular formula C11H19N5O6S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea.

Molecular Properties

Compound Name2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea
PubChem CID18629419
Molecular FormulaC11H19N5O6S
Molecular Weight349.37 g/mol
Exact Mass349.11
IUPAC Name2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea
SMILESCSCCC(NC(C)=O)C(=O)O.NC(=O)NC1NC(=O)NC1=O
InChIInChI=1S/C7H13NO3S.C4H6N4O3/c1-5(9)8-6(7(10)11)3-4-12-2;5-3(10)6-1-2(9)8-4(11)7-1/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);1H,(H3,5,6,10)(H2,7,8,9,11)
InChIKeyLWNZJCOLRQMXHS-UHFFFAOYSA-N
XLogP-1.85
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.37
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[[(2R)-3-acetylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-aminopropanoic acid
CID 147905197
H-Gly-Gly-Met-OH
CID 7010486
2-Acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid
CID 44386124
(2S)-2-amino-3-[[(4R)-4-(carboxymethylcarbamoyl)-2-oxo-1,3-thiazolidine-3-carbonyl]amino]propanoic acid
CID 168289101
(2S)-2-amino-3-[[(4R)-4-(carboxymethylcarbamoyl)-1,3-thiazolidine-3-carbonyl]amino]propanoic acid
CID 168297605
2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-4-methylsulfanyl-butyric acid
CID 2893841
L-Methionine, L-alanyl-L-alanyl-
CID 9838983
Gly-Ala-Met
CID 122220130
Ala-Gly-Met
CID 145453587
(2R)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 1601494
(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 7079177
(2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 25766944

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea?
The IUPAC name of 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea (CID 18629419) is 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea.
What is the SMILES notation for 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea?
The canonical SMILES for 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea is CSCCC(NC(C)=O)C(=O)O.NC(=O)NC1NC(=O)NC1=O.
What is the InChIKey of 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea?
The InChIKey is LWNZJCOLRQMXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S.C4H6N4O3/c1-5(9)8-6(7(10)11)3-4-12-2;5-3(10)6-1-2(9)8-4(11)7-1/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);1H,(H3,5,6,10)(H2,7,8,9,11).
What are the key properties of 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea?
2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea has a molecular weight of 349.37 g/mol, XLogP of -1.85, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methylsulfanylbutanoic acid;(2,5-dioxoimidazolidin-4-yl)urea is sourced from PubChem (CID 18629419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).