2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid

C11H14N2O5S — CID 60811704

IUPAC2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-3-4-11(2,10(15)16)12-9(14)7-5-8(13(17)18)19-6-7/h5-6H,3-4H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyKEHGFAWXMFVGSC-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.03
Rot. Bonds6

About 2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid

2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid (PubChem CID 60811704) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid
PubChem CID60811704
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-3-4-11(2,10(15)16)12-9(14)7-5-8(13(17)18)19-6-7/h5-6H,3-4H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyKEHGFAWXMFVGSC-UHFFFAOYSA-N
XLogP2.03
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.03
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

N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
CID 81487252
2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid
CID 107702413
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437
2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid
CID 60811563
2-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 43618479
2-[(4-methoxythiophene-2-carbonyl)amino]-2-methylpentanoic acid
CID 81118104
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119192092
2-[(3-ethoxybenzoyl)amino]-2-methylpentanoic acid
CID 119192325
2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 43618545
2-[(3,5-dichloro-4-methoxybenzoyl)amino]-2-methylpentanoic acid
CID 43619029
N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide
CID 120827836
2-[(4-fluoro-3-methylbenzoyl)amino]-2-methylpentanoic acid
CID 55163046

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid (CID 60811704) is 2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid is CCCC(C)(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid?
The InChIKey is KEHGFAWXMFVGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-3-4-11(2,10(15)16)12-9(14)7-5-8(13(17)18)19-6-7/h5-6H,3-4H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid?
2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid has a molecular weight of 286.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-nitrothiophene-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 60811704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).