4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid

C12H18N2O4S2 — CID 80655639

IUPAC4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
SMILESCOCCSCC(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C12H18N2O4S2/c1-18-5-6-19-8-10(15)14-12-13-9(7-20-12)3-2-4-11(16)17/h7H,2-6,8H2,1H3,(H,16,17)(H,13,14,15)
InChIKeySLMFCOMGBZQWKK-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.87
Rot. Bonds10

About 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid

4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80655639) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
PubChem CID80655639
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
SMILESCOCCSCC(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C12H18N2O4S2/c1-18-5-6-19-8-10(15)14-12-13-9(7-20-12)3-2-4-11(16)17/h7H,2-6,8H2,1H3,(H,16,17)(H,13,14,15)
InChIKeySLMFCOMGBZQWKK-UHFFFAOYSA-N
XLogP1.87
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid with MolForge

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Related Compounds

4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655638
4-[2-[(2-ethoxyacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656491
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-(3-methylsulfonylpropanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656276
4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 114028540
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655533
4-[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656494
4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656609
4-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655746
4-[2-(thiophene-3-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656589

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid (CID 80655639) is 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid is COCCSCC(=O)Nc1nc(CCCC(=O)O)cs1.
What is the InChIKey of 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is SLMFCOMGBZQWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-18-5-6-19-8-10(15)14-12-13-9(7-20-12)3-2-4-11(16)17/h7H,2-6,8H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid?
4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 318.42 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80655639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).