4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid

C13H18N2O4S — CID 115287451

IUPAC4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)C(N)c1cccs1)C1COCC1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-2-15(9-7-19-6-8(9)13(17)18)12(16)11(14)10-4-3-5-20-10/h3-5,8-9,11H,2,6-7,14H2,1H3,(H,17,18)
InChIKeyQAJZXWKDKSNQSD-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.70
Rot. Bonds5

About 4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid

4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 115287451) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID115287451
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)C(N)c1cccs1)C1COCC1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-2-15(9-7-19-6-8(9)13(17)18)12(16)11(14)10-4-3-5-20-10/h3-5,8-9,11H,2,6-7,14H2,1H3,(H,17,18)
InChIKeyQAJZXWKDKSNQSD-UHFFFAOYSA-N
XLogP0.70
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[ethyl(thiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66247016
4-[ethyl-(2-thiophen-2-ylacetyl)amino]oxolane-3-carboxylic acid
CID 66245055
4-[ethyl-(2-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66248007
4-[ethyl-(2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66245238
2-[(2-amino-2-thiophen-2-ylacetyl)-methylamino]acetic acid
CID 115286833
4-[[(2R)-2-amino-3,3-dimethylbutanoyl]-propylamino]oxolane-3-carboxylic acid
CID 103930132
4-[ethyl-[2-(4-methylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66246021
2-amino-N-cyclopropyl-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 115286586
4-[ethyl(2-methylpropoxycarbonyl)amino]oxolane-3-carboxylic acid
CID 66246438
2-amino-N-(cyclobutylmethyl)-N-ethyl-2-thiophen-2-ylacetamide
CID 107398508
2-amino-N-(oxetan-3-yl)-2-thiophen-2-ylacetamide
CID 115287511
2-amino-N-cyclopentyl-N-(2-hydroxyethyl)-2-thiophen-2-ylacetamide
CID 115286756

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid (CID 115287451) is 4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid is CCN(C(=O)C(N)c1cccs1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is QAJZXWKDKSNQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-15(9-7-19-6-8(9)13(17)18)12(16)11(14)10-4-3-5-20-10/h3-5,8-9,11H,2,6-7,14H2,1H3,(H,17,18).
What are the key properties of 4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid?
4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-thiophen-2-ylacetyl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 115287451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).