2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid

C15H22N2O3S — CID 91943258

IUPAC2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C=Cc1cnc(C(C)(C)C)s1)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-6-15(5,13(19)20)17-11(18)8-7-10-9-16-12(21-10)14(2,3)4/h7-9H,6H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyHIAQYIPJTXEIJJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.82
Rot. Bonds5

About 2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid

2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid (PubChem CID 91943258) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid
PubChem CID91943258
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C=Cc1cnc(C(C)(C)C)s1)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-6-15(5,13(19)20)17-11(18)8-7-10-9-16-12(21-10)14(2,3)4/h7-9H,6H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyHIAQYIPJTXEIJJ-UHFFFAOYSA-N
XLogP2.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid (CID 91943258) is 2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)C=Cc1cnc(C(C)(C)C)s1)C(=O)O.
What is the InChIKey of 2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid?
The InChIKey is HIAQYIPJTXEIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-6-15(5,13(19)20)17-11(18)8-7-10-9-16-12(21-10)14(2,3)4/h7-9H,6H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid?
2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 91943258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).