3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid

C12H18N2O2S — CID 82309818

IUPAC3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1nc(C(C)C)cs1
InChIInChI=1S/C12H18N2O2S/c1-4-6-14(7-5-11(15)16)12-13-10(8-17-12)9(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,15,16)
InChIKeyPEGPTAZGPYWJOV-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.73
Rot. Bonds7

About 3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid

3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid (PubChem CID 82309818) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
PubChem CID82309818
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1nc(C(C)C)cs1
InChIInChI=1S/C12H18N2O2S/c1-4-6-14(7-5-11(15)16)12-13-10(8-17-12)9(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,15,16)
InChIKeyPEGPTAZGPYWJOV-UHFFFAOYSA-N
XLogP2.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid (CID 82309818) is 3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)c1nc(C(C)C)cs1.
What is the InChIKey of 3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid?
The InChIKey is PEGPTAZGPYWJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-6-14(7-5-11(15)16)12-13-10(8-17-12)9(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,15,16).
What are the key properties of 3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid?
3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82309818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).