2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid

C12H16N2O5S — CID 115285363

IUPAC2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
SMILESCCOC(=O)C(C)NC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H16N2O5S/c1-3-19-11(17)7(2)13-12(18)14-9(10(15)16)8-5-4-6-20-8/h4-7,9H,3H2,1-2H3,(H,15,16)(H2,13,14,18)
InChIKeyDTSBGDSOOZICIF-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.12
Rot. Bonds6

About 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid

2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid (PubChem CID 115285363) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
PubChem CID115285363
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
SMILESCCOC(=O)C(C)NC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H16N2O5S/c1-3-19-11(17)7(2)13-12(18)14-9(10(15)16)8-5-4-6-20-8/h4-7,9H,3H2,1-2H3,(H,15,16)(H2,13,14,18)
InChIKeyDTSBGDSOOZICIF-UHFFFAOYSA-N
XLogP1.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278764
2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 114418385
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-[2-(propylsulfonylamino)propanoylamino]-2-thiophen-2-ylacetic acid
CID 115283908
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029
2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
CID 113416393
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-(heptanoylamino)-2-thiophen-2-ylacetic acid
CID 115283757

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid (CID 115285363) is 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid is CCOC(=O)C(C)NC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
The InChIKey is DTSBGDSOOZICIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-3-19-11(17)7(2)13-12(18)14-9(10(15)16)8-5-4-6-20-8/h4-7,9H,3H2,1-2H3,(H,15,16)(H2,13,14,18).
What are the key properties of 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid?
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid has a molecular weight of 300.34 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).