3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid

C11H14N2O5S — CID 60811437

IUPAC3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-11(2,3)8(10(15)16)12-9(14)6-4-7(13(17)18)19-5-6/h4-5,8H,1-3H3,(H,12,14)(H,15,16)
InChIKeyCQXSYVCZDFNFEP-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.89
Rot. Bonds4

About 3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid

3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid (PubChem CID 60811437) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
PubChem CID60811437
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-11(2,3)8(10(15)16)12-9(14)6-4-7(13(17)18)19-5-6/h4-5,8H,1-3H3,(H,12,14)(H,15,16)
InChIKeyCQXSYVCZDFNFEP-UHFFFAOYSA-N
XLogP1.89
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.89
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

2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 62479844
2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid
CID 60811563
N-(1-cyclopropylethyl)-5-nitrothiophene-3-carboxamide
CID 47242608
(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820184
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
CID 23959647
(2R)-2-[(3-bromo-5-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926545
N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
CID 81487252
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid
CID 60811704
N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
CID 119587651
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid (CID 60811437) is 3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid is CC(C)(C)C(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid?
The InChIKey is CQXSYVCZDFNFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-11(2,3)8(10(15)16)12-9(14)6-4-7(13(17)18)19-5-6/h4-5,8H,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid?
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid has a molecular weight of 286.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 60811437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).