(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid

C13H17NO5S2 — CID 107820283

IUPAC(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)CSCc1cccs1)C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-19-12(16)5-4-10(13(17)18)14-11(15)8-20-7-9-3-2-6-21-9/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1
InChIKeyFWTQZKYMNAAWPT-JTQLQIEISA-N
MW331.42 g/mol
LogP1.50
Rot. Bonds9

About (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid

(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid (PubChem CID 107820283) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid
PubChem CID107820283
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)CSCc1cccs1)C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-19-12(16)5-4-10(13(17)18)14-11(15)8-20-7-9-3-2-6-21-9/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1
InChIKeyFWTQZKYMNAAWPT-JTQLQIEISA-N
XLogP1.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-5-methoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107820540
(2R)-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 78972918
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107039101
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 103945338
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786809
(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
CID 107820470
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820376
(2R)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820559
5-methoxy-5-oxo-2-[(2-phenoxyacetyl)amino]pentanoic acid
CID 82780603
2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid
CID 115429786

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid (CID 107820283) is (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid is COC(=O)CC[C@H](NC(=O)CSCc1cccs1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid?
The InChIKey is FWTQZKYMNAAWPT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-19-12(16)5-4-10(13(17)18)14-11(15)8-20-7-9-3-2-6-21-9/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid?
(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 107820283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).