4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid

C7H12N2O5S — CID 108814338

IUPAC4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid
SMILESCSCCC(NC(=O)C[N+](=O)[O-])C(=O)O
InChIInChI=1S/C7H12N2O5S/c1-15-3-2-5(7(11)12)8-6(10)4-9(13)14/h5H,2-4H2,1H3,(H,8,10)(H,11,12)
InChIKeyWQUXUPKCMWXRTG-UHFFFAOYSA-N
MW236.25 g/mol
LogP-0.41
Rot. Bonds7

About 4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid

4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid (PubChem CID 108814338) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid
PubChem CID108814338
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid
SMILESCSCCC(NC(=O)C[N+](=O)[O-])C(=O)O
InChIInChI=1S/C7H12N2O5S/c1-15-3-2-5(7(11)12)8-6(10)4-9(13)14/h5H,2-4H2,1H3,(H,8,10)(H,11,12)
InChIKeyWQUXUPKCMWXRTG-UHFFFAOYSA-N
XLogP-0.41
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170846631
CID 170846631
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
CID 170843089
CID 170843089
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid (CID 108814338) is 4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid is CSCCC(NC(=O)C[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid?
The InChIKey is WQUXUPKCMWXRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-15-3-2-5(7(11)12)8-6(10)4-9(13)14/h5H,2-4H2,1H3,(H,8,10)(H,11,12).
What are the key properties of 4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid?
4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid has a molecular weight of 236.25 g/mol, XLogP of -0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid is sourced from PubChem (CID 108814338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).