(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid

C13H17NO5S2 — CID 107039101

IUPAC(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)CSc1cccs1)C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-2-19-11(16)6-5-9(13(17)18)14-10(15)8-21-12-4-3-7-20-12/h3-4,7,9H,2,5-6,8H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyAVHIIHYSBPDXDT-VIFPVBQESA-N
MW331.42 g/mol
LogP1.75
Rot. Bonds9

About (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid

(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid (PubChem CID 107039101) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
PubChem CID107039101
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)CSc1cccs1)C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-2-19-11(16)6-5-9(13(17)18)14-10(15)8-21-12-4-3-7-20-12/h3-4,7,9H,2,5-6,8H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyAVHIIHYSBPDXDT-VIFPVBQESA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)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
(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821680
4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 61244401
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 61131354
(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid
CID 107820283
(2R)-3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 79010943
2-phenyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]acetic acid
CID 43358392
N-(1-hydroxypropan-2-yl)-2-thiophen-2-ylsulfanylacetamide
CID 43427808
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid
CID 65223064
3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 62827236

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid (CID 107039101) is (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid is CCOC(=O)CC[C@H](NC(=O)CSc1cccs1)C(=O)O.
What is the InChIKey of (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid?
The InChIKey is AVHIIHYSBPDXDT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-2-19-11(16)6-5-9(13(17)18)14-10(15)8-21-12-4-3-7-20-12/h3-4,7,9H,2,5-6,8H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid?
(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 107039101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).