2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid

C10H13NO5S2 — CID 120687505

IUPAC2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid
SMILESCC(CNC(=O)c1csc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C10H13NO5S2/c1-6(10(13)14)4-11-9(12)7-3-8(17-5-7)18(2,15)16/h3,5-6H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyOGYBGKLEMCDFIL-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.60
Rot. Bonds5

About 2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid

2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid (PubChem CID 120687505) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid
PubChem CID120687505
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC Name2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid
SMILESCC(CNC(=O)c1csc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C10H13NO5S2/c1-6(10(13)14)4-11-9(12)7-3-8(17-5-7)18(2,15)16/h3,5-6H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyOGYBGKLEMCDFIL-UHFFFAOYSA-N
XLogP0.60
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid
CID 120689713
2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 120690029
8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid
CID 120689510
3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 120689446
4-(2-methoxypropylcarbamoyl)thiophene-2-sulfonyl chloride
CID 102701127
N-(2-hydroxypropyl)-5-iodothiophene-3-carboxamide
CID 79693045
N-[(2R)-2-(ethylamino)propyl]-5-sulfamoylthiophene-3-carboxamide;hydrochloride
CID 120651740
2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
CID 119237016
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-5-sulfamoylthiophene-3-carboxamide
CID 119525543
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-5-sulfamoylthiophene-3-carboxamide
CID 94762614
4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 120686328
3-[(3,5-dimethoxy-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 62675124

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid (CID 120687505) is 2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid is CC(CNC(=O)c1csc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid?
The InChIKey is OGYBGKLEMCDFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S2/c1-6(10(13)14)4-11-9(12)7-3-8(17-5-7)18(2,15)16/h3,5-6H,4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid?
2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120687505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).