3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid

C13H18N2O3S — CID 60830572

IUPAC3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCc1nc(/C=C/C(=O)N(CCC(=O)O)C(C)C)cs1
InChIInChI=1S/C13H18N2O3S/c1-9(2)15(7-6-13(17)18)12(16)5-4-11-8-19-10(3)14-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/b5-4+
InChIKeyLIIXVRVDSSKQIY-SNAWJCMRSA-N
MW282.37 g/mol
LogP2.18
Rot. Bonds6

About 3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid

3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (PubChem CID 60830572) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
PubChem CID60830572
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCc1nc(/C=C/C(=O)N(CCC(=O)O)C(C)C)cs1
InChIInChI=1S/C13H18N2O3S/c1-9(2)15(7-6-13(17)18)12(16)5-4-11-8-19-10(3)14-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/b5-4+
InChIKeyLIIXVRVDSSKQIY-SNAWJCMRSA-N
XLogP2.18
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxypropyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76940068
methyl 3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 54997523
methyl 2-methyl-3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 55008032
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 77016475
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
(E)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 30804682
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-N-(2-hydroxyethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-prop-2-enylprop-2-enamide
CID 115775601
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51306995
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (CID 60830572) is 3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is Cc1nc(/C=C/C(=O)N(CCC(=O)O)C(C)C)cs1.
What is the InChIKey of 3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is LIIXVRVDSSKQIY-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(2)15(7-6-13(17)18)12(16)5-4-11-8-19-10(3)14-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of 3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).