3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid

C9H10N2O6S — CID 81077361

IUPAC3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
SMILESCOCC(NC(=O)c1ccc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C9H10N2O6S/c1-17-4-5(9(13)14)10-8(12)6-2-3-7(18-6)11(15)16/h2-3,5H,4H2,1H3,(H,10,12)(H,13,14)
InChIKeyQSXZLEBFZMPJGX-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.49
Rot. Bonds6

About 3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid

3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid (PubChem CID 81077361) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
PubChem CID81077361
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Name3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
SMILESCOCC(NC(=O)c1ccc([N+](=O)[O-])s1)C(=O)O
InChIInChI=1S/C9H10N2O6S/c1-17-4-5(9(13)14)10-8(12)6-2-3-7(18-6)11(15)16/h2-3,5H,4H2,1H3,(H,10,12)(H,13,14)
InChIKeyQSXZLEBFZMPJGX-UHFFFAOYSA-N
XLogP0.49
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.49
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-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
CID 43238542
N-(2-methoxyethoxy)-5-nitrothiophene-2-carboxamide
CID 79676242
3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81395438
N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 43390314
N-(1-hydroxy-3-methylbutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 79253129
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
N-benzhydryl-5-nitrothiophene-2-carboxamide
CID 2713445
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate
CID 164741064
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(2-hydroxy-1-phenylethyl)-5-nitrothiophene-2-carboxamide
CID 63182470
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid (CID 81077361) is 3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid is COCC(NC(=O)c1ccc([N+](=O)[O-])s1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is QSXZLEBFZMPJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S/c1-17-4-5(9(13)14)10-8(12)6-2-3-7(18-6)11(15)16/h2-3,5H,4H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid?
3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 274.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 81077361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).