3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid

C13H17NO5S — CID 105355842

IUPAC3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5S/c1-9(2)12(13(15)16)20(19)8-7-10-5-3-4-6-11(10)14(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)
InChIKeySFONVHGILMCETD-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.00
Rot. Bonds7

About 3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid

3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid (PubChem CID 105355842) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
PubChem CID105355842
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5S/c1-9(2)12(13(15)16)20(19)8-7-10-5-3-4-6-11(10)14(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)
InChIKeySFONVHGILMCETD-UHFFFAOYSA-N
XLogP2.00
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid
CID 61302764
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
CID 83147925
(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
CID 107775718
4-(2-nitrophenyl)-2-nitrosobutanoic acid
CID 57027071
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
methyl 2-(2-nitrophenyl)acetate
CID 520464
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
CID 20532734

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid (CID 105355842) is 3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid is CC(C)C(C(=O)O)S(=O)CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid?
The InChIKey is SFONVHGILMCETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9(2)12(13(15)16)20(19)8-7-10-5-3-4-6-11(10)14(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid?
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid has a molecular weight of 299.35 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid is sourced from PubChem (CID 105355842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).