4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid

C13H17NO4S — CID 113309985

IUPAC4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(Cc1ccsc1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H17NO4S/c15-11(7-10-1-6-19-8-10)14-9-13(12(16)17)2-4-18-5-3-13/h1,6,8H,2-5,7,9H2,(H,14,15)(H,16,17)
InChIKeyJJSHCAGUOJFNPX-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.29
Rot. Bonds5

About 4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 113309985) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID113309985
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(Cc1ccsc1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H17NO4S/c15-11(7-10-1-6-19-8-10)14-9-13(12(16)17)2-4-18-5-3-13/h1,6,8H,2-5,7,9H2,(H,14,15)(H,16,17)
InChIKeyJJSHCAGUOJFNPX-UHFFFAOYSA-N
XLogP1.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2-thiophen-3-ylacetyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113309066
4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542368
3-(thiophen-3-ylmethyl)oxolane-3-carboxylic acid
CID 62740627
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
4-[[[2-(6-methyl-3-pyridinyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541563
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542026
4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543391
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
1-[[[2-(4-hydroxyphenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449344
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid (CID 113309985) is 4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid is O=C(Cc1ccsc1)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is JJSHCAGUOJFNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-11(7-10-1-6-19-8-10)14-9-13(12(16)17)2-4-18-5-3-13/h1,6,8H,2-5,7,9H2,(H,14,15)(H,16,17).
What are the key properties of 4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 113309985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).