2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid

C11H13NO4S2 — CID 108796380

IUPAC2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid
SMILESO=C(CCC(=O)c1cccs1)NC(CS)C(=O)O
InChIInChI=1S/C11H13NO4S2/c13-8(9-2-1-5-18-9)3-4-10(14)12-7(6-17)11(15)16/h1-2,5,7,17H,3-4,6H2,(H,12,14)(H,15,16)
InChIKeyAQNJBYAVWAQVJG-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.21
Rot. Bonds7

About 2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid

2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 108796380) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid
PubChem CID108796380
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid
SMILESO=C(CCC(=O)c1cccs1)NC(CS)C(=O)O
InChIInChI=1S/C11H13NO4S2/c13-8(9-2-1-5-18-9)3-4-10(14)12-7(6-17)11(15)16/h1-2,5,7,17H,3-4,6H2,(H,12,14)(H,15,16)
InChIKeyAQNJBYAVWAQVJG-UHFFFAOYSA-N
XLogP1.21
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377
3-(1H-imidazol-5-yl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoic acid
CID 108807700
4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid
CID 120690180
N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9218839
N-[1-(2,4-difluorophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43003436
(2R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]propanoic acid
CID 80748969
3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3703384
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796357
4-oxo-N-[(1S)-1-pyridin-2-ylethyl]-4-thiophen-2-ylbutanamide
CID 25355039
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2R)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 107563695

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid (CID 108796380) is 2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid is O=C(CCC(=O)c1cccs1)NC(CS)C(=O)O.
What is the InChIKey of 2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is AQNJBYAVWAQVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c13-8(9-2-1-5-18-9)3-4-10(14)12-7(6-17)11(15)16/h1-2,5,7,17H,3-4,6H2,(H,12,14)(H,15,16).
What are the key properties of 2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid?
2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 108796380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).