4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid

C12H18N2O4S — CID 80655638

IUPAC4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESCOCCCC(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C12H18N2O4S/c1-18-7-3-5-10(15)14-12-13-9(8-19-12)4-2-6-11(16)17/h8H,2-7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyPDHISKAMVRMLAX-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.92
Rot. Bonds9

About 4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid

4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80655638) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
PubChem CID80655638
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESCOCCCC(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C12H18N2O4S/c1-18-7-3-5-10(15)14-12-13-9(8-19-12)4-2-6-11(16)17/h8H,2-7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyPDHISKAMVRMLAX-UHFFFAOYSA-N
XLogP1.92
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655639
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-[(2-ethoxyacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656491
4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 114028540
4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655533
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
methyl 2-[2-(3-methoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62589885
4-[2-(thiophene-3-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656589
4-[2-(thiadiazole-5-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655852
4-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655690

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid (CID 80655638) is 4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid is COCCCC(=O)Nc1nc(CCCC(=O)O)cs1.
What is the InChIKey of 4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is PDHISKAMVRMLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-7-3-5-10(15)14-12-13-9(8-19-12)4-2-6-11(16)17/h8H,2-7H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80655638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).