2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid

C13H18N2O4S — CID 115285548

IUPAC2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(NCC1CCOCC1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c16-12(17)11(10-2-1-7-20-10)15-13(18)14-8-9-3-5-19-6-4-9/h1-2,7,9,11H,3-6,8H2,(H,16,17)(H2,14,15,18)
InChIKeyIHZJBUFVLSRGFS-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.60
Rot. Bonds5

About 2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid

2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 115285548) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
PubChem CID115285548
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(NCC1CCOCC1)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c16-12(17)11(10-2-1-7-20-10)15-13(18)14-8-9-3-5-19-6-4-9/h1-2,7,9,11H,3-6,8H2,(H,16,17)(H2,14,15,18)
InChIKeyIHZJBUFVLSRGFS-UHFFFAOYSA-N
XLogP1.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285212
2-(2-cyclohexylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285275
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
2-[(2-cyclopentylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 113278582
2-[(2-cyclobutylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 103162098
2-[(2-pyrrolidin-3-ylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 113278796
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285189
(2R)-2-(cyclohexylmethylcarbamoylamino)-2-phenylacetic acid
CID 61197265
2-[(4-methylcyclohexyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 104963495
2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285581
2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
CID 63708074

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid (CID 115285548) is 2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid is O=C(NCC1CCOCC1)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is IHZJBUFVLSRGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-12(17)11(10-2-1-7-20-10)15-13(18)14-8-9-3-5-19-6-4-9/h1-2,7,9,11H,3-6,8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid?
2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 298.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).