2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid

C12H16N2O5S — CID 82786809

IUPAC2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)C(N)c1cccs1)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-19-9(15)5-4-7(12(17)18)14-11(16)10(13)8-3-2-6-20-8/h2-3,6-7,10H,4-5,13H2,1H3,(H,14,16)(H,17,18)
InChIKeyCTSVIQZPEKAEMC-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.27
Rot. Bonds7

About 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid

2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 82786809) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID82786809
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)C(N)c1cccs1)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-19-9(15)5-4-7(12(17)18)14-11(16)10(13)8-3-2-6-20-8/h2-3,6-7,10H,4-5,13H2,1H3,(H,14,16)(H,17,18)
InChIKeyCTSVIQZPEKAEMC-UHFFFAOYSA-N
XLogP0.27
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 104898298
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid
CID 113279146
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
(2R)-4-amino-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-oxobutanoic acid
CID 114005146
methyl 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 115286243
methyl (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoate
CID 103954898
(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
CID 107820470
(2R)-5-methoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107820540
2-amino-N-(1,3-dihydroxypropan-2-yl)-2-thiophen-2-ylacetamide
CID 115287404
(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
CID 115286900
(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid
CID 107820283
(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824352

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid (CID 82786809) is 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)C(N)c1cccs1)C(=O)O.
What is the InChIKey of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is CTSVIQZPEKAEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-19-9(15)5-4-7(12(17)18)14-11(16)10(13)8-3-2-6-20-8/h2-3,6-7,10H,4-5,13H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid?
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82786809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).