4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid

C13H18N2O3S — CID 80655533

IUPAC4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid
SMILESCC/C=C(/C)C(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C13H18N2O3S/c1-3-5-9(2)12(18)15-13-14-10(8-19-13)6-4-7-11(16)17/h5,8H,3-4,6-7H2,1-2H3,(H,16,17)(H,14,15,18)/b9-5-
InChIKeyVLXPCPLVPQXVIU-UITAMQMPSA-N
MW282.37 g/mol
LogP2.85
Rot. Bonds7

About 4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid

4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80655533) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid
PubChem CID80655533
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid
SMILESCC/C=C(/C)C(=O)Nc1nc(CCCC(=O)O)cs1
InChIInChI=1S/C13H18N2O3S/c1-3-5-9(2)12(18)15-13-14-10(8-19-13)6-4-7-11(16)17/h5,8H,3-4,6-7H2,1-2H3,(H,16,17)(H,14,15,18)/b9-5-
InChIKeyVLXPCPLVPQXVIU-UITAMQMPSA-N
XLogP2.85
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
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
2-methyl-N-(4-methyl-1,3-thiazol-2-yl)pent-2-enamide
CID 75895895
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-[2-(2,2,2-trifluoroethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656087
2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 115909600
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655489
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-(pyrrolidine-1-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655746

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid (CID 80655533) is 4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid is CC/C=C(/C)C(=O)Nc1nc(CCCC(=O)O)cs1.
What is the InChIKey of 4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is VLXPCPLVPQXVIU-UITAMQMPSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-5-9(2)12(18)15-13-14-10(8-19-13)6-4-7-11(16)17/h5,8H,3-4,6-7H2,1-2H3,(H,16,17)(H,14,15,18)/b9-5-.
What are the key properties of 4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid?
4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80655533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).