3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid

C12H16N2O3S — CID 79285583

IUPAC3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESC=CCNCC(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H16N2O3S/c1-2-5-13-8-11(15)14-9(7-12(16)17)10-4-3-6-18-10/h2-4,6,9,13H,1,5,7-8H2,(H,14,15)(H,16,17)
InChIKeyAECJABWYSWWFFF-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.16
Rot. Bonds8

About 3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid

3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 79285583) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID79285583
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESC=CCNCC(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H16N2O3S/c1-2-5-13-8-11(15)14-9(7-12(16)17)10-4-3-6-18-10/h2-4,6,9,13H,1,5,7-8H2,(H,14,15)(H,16,17)
InChIKeyAECJABWYSWWFFF-UHFFFAOYSA-N
XLogP1.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid
CID 79198684
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
(3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124699769
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
3-[(2-morpholin-2-ylacetyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66429537
3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 106936202
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 104684115

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid (CID 79285583) is 3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid is C=CCNCC(=O)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is AECJABWYSWWFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-5-13-8-11(15)14-9(7-12(16)17)10-4-3-6-18-10/h2-4,6,9,13H,1,5,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid?
3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 79285583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).