4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid

C11H16N4O5S — CID 43170228

IUPAC4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
SMILESCSCCC(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H16N4O5S/c1-21-5-3-8(11(17)18)13-10(16)2-4-14-6-9(12-7-14)15(19)20/h6-8H,2-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyIWLYCYLCQGFUJG-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.50
Rot. Bonds9

About 4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid

4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43170228) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
PubChem CID43170228
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
SMILESCSCCC(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H16N4O5S/c1-21-5-3-8(11(17)18)13-10(16)2-4-14-6-9(12-7-14)15(19)20/h6-8H,2-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyIWLYCYLCQGFUJG-UHFFFAOYSA-N
XLogP0.50
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
CID 82845972
3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
CID 43356517
N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 43417891
ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594
(2S)-2-hydroxy-4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 107834507
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid
CID 63913177
4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid
CID 108814338
3-[3-(4-nitroimidazol-1-yl)propanoylamino]-1H-pyrazole-5-carboxylic acid
CID 64527671
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide
CID 3103705
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 107971719

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid (CID 43170228) is 4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid is CSCCC(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is IWLYCYLCQGFUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-21-5-3-8(11(17)18)13-10(16)2-4-14-6-9(12-7-14)15(19)20/h6-8H,2-5H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 316.34 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43170228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).