4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid

C11H16N2O6S2 — CID 120660458

IUPAC4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)c1ccc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C11H16N2O6S2/c1-7(2)5-8(11(14)15)6-12-21(18,19)10-4-3-9(20-10)13(16)17/h3-4,7-8,12H,5-6H2,1-2H3,(H,14,15)
InChIKeyKCCFRCGHVOKQFT-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.68
Rot. Bonds8

About 4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid

4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid (PubChem CID 120660458) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
PubChem CID120660458
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)c1ccc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C11H16N2O6S2/c1-7(2)5-8(11(14)15)6-12-21(18,19)10-4-3-9(20-10)13(16)17/h3-4,7-8,12H,5-6H2,1-2H3,(H,14,15)
InChIKeyKCCFRCGHVOKQFT-UHFFFAOYSA-N
XLogP1.68
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 103414340
2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660620
2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660505
4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
CID 43238542
2-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
CID 65222656
4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122128168
4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 120660441
2-[[(2,5-difluoro-4-methylphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660381
3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid
CID 65221421
2-[[(5-cyanothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
CID 106265664
4-methyl-2-[[(2-oxo-1H-quinolin-6-yl)sulfonylamino]methyl]pentanoic acid
CID 120660467
2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660555

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid (CID 120660458) is 4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid is CC(C)CC(CNS(=O)(=O)c1ccc([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is KCCFRCGHVOKQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-7(2)5-8(11(14)15)6-12-21(18,19)10-4-3-9(20-10)13(16)17/h3-4,7-8,12H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid?
4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 120660458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).