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

C11H14N2O5S — CID 43238542

IUPAC4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-6(2)5-7(11(15)16)12-10(14)8-3-4-9(19-8)13(17)18/h3-4,6-7H,5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyVWLZBUYCFFGJHH-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.89
Rot. Bonds6

About 4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid

4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid (PubChem CID 43238542) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
PubChem CID43238542
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-6(2)5-7(11(15)16)12-10(14)8-3-4-9(19-8)13(17)18/h3-4,6-7H,5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyVWLZBUYCFFGJHH-UHFFFAOYSA-N
XLogP1.89
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 ≤ 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

3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 81077361
N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 79253129
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 43390314
N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide
CID 63182470
(2S)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964548
(2R)-4-methyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]pentanoic acid
CID 120964183
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
N-[(1S)-1-(1-adamantyl)ethyl]-5-nitrothiophene-2-carboxamide
CID 7695383
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975741

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid (CID 43238542) is 4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid is CC(C)CC(NC(=O)c1ccc([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid?
The InChIKey is VWLZBUYCFFGJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-6(2)5-7(11(15)16)12-10(14)8-3-4-9(19-8)13(17)18/h3-4,6-7H,5H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid?
4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid has a molecular weight of 286.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 43238542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).