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

C12H14N2O3S — CID 114028540

IUPAC4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESC#CCCC(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C12H14N2O3S/c1-2-3-6-10(15)14-12-13-9(8-18-12)5-4-7-11(16)17/h1,8H,3-7H2,(H,16,17)(H,13,14,15)
InChIKeyVUVMMULBVLJBJO-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.90
Rot. Bonds7

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

4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 114028540) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid
PubChem CID114028540
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESC#CCCC(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C12H14N2O3S/c1-2-3-6-10(15)14-12-13-9(8-18-12)5-4-7-11(16)17/h1,8H,3-7H2,(H,16,17)(H,13,14,15)
InChIKeyVUVMMULBVLJBJO-UHFFFAOYSA-N
XLogP1.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655638
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-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
4-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655746
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-[2-[[2-(cyclohexen-1-yl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656609
4-[2-[3-(oxolan-2-yl)propanoylamino]-1,3-thiazol-4-yl]butanoic acid
CID 80655149
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate
CID 166417899
4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655639
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-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid (CID 114028540) is 4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid is C#CCCC(=O)Nc1nc(CCCC(=O)O)cs1.
What is the InChIKey of 4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is VUVMMULBVLJBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-2-3-6-10(15)14-12-13-9(8-18-12)5-4-7-11(16)17/h1,8H,3-7H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pent-4-ynoylamino)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 114028540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).