3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid

C11H15NO3S — CID 62231148

IUPAC3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
SMILESCCCC(NC(=O)CC(=O)O)c1cccs1
InChIInChI=1S/C11H15NO3S/c1-2-4-8(9-5-3-6-16-9)12-10(13)7-11(14)15/h3,5-6,8H,2,4,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyPRBWMPKHISXQTA-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.18
Rot. Bonds6

About 3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid

3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid (PubChem CID 62231148) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
PubChem CID62231148
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
SMILESCCCC(NC(=O)CC(=O)O)c1cccs1
InChIInChI=1S/C11H15NO3S/c1-2-4-8(9-5-3-6-16-9)12-10(13)7-11(14)15/h3,5-6,8H,2,4,7H2,1H3,(H,12,13)(H,14,15)
InChIKeyPRBWMPKHISXQTA-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-sulfanylidene-N-(1-thiophen-2-ylbutyl)propanamide
CID 55134581
2,2-difluoro-N-(1-thiophen-2-ylbutyl)acetamide
CID 103515707
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
2-bromo-N-(1-thiophen-2-ylbutyl)propanamide
CID 107904985
3-methyl-4-(1-thiophen-2-ylbutylcarbamoylamino)butanoic acid
CID 81069049
2-(3-aminophenyl)-N-(1-thiophen-2-ylbutyl)acetamide
CID 62498546
2-(aminomethyl)-N-(1-thiophen-2-ylbutyl)butanamide
CID 65229248
2-methyl-3-(methylamino)-N-(1-thiophen-2-ylbutyl)propanamide
CID 79203080
4-oxo-4-(1-thiophen-2-ylbutylcarbamoylamino)but-2-enoic acid
CID 76905683
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047
2-methyl-2-(1-thiophen-2-ylbutylamino)propanoic acid
CID 114996883
(2R)-2-amino-3-phenyl-N-(1-thiophen-2-ylbutyl)propanamide
CID 78984626

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid (CID 62231148) is 3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid is CCCC(NC(=O)CC(=O)O)c1cccs1.
What is the InChIKey of 3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid?
The InChIKey is PRBWMPKHISXQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-2-4-8(9-5-3-6-16-9)12-10(13)7-11(14)15/h3,5-6,8H,2,4,7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid?
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid has a molecular weight of 241.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid is sourced from PubChem (CID 62231148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).