(E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid

C14H20N2O3S — CID 120693059

IUPAC(E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-5-6-7-9(12(18)19)15-11(17)10-8-20-13(16-10)14(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,15,17)(H,18,19)/b6-5+
InChIKeyOFFSRHVEZNSZSH-AATRIKPKSA-N
MW296.39 g/mol
LogP2.59
Rot. Bonds5

About (E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid

(E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid (PubChem CID 120693059) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid
PubChem CID120693059
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1csc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-5-6-7-9(12(18)19)15-11(17)10-8-20-13(16-10)14(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,15,17)(H,18,19)/b6-5+
InChIKeyOFFSRHVEZNSZSH-AATRIKPKSA-N
XLogP2.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid
CID 120692519
(E)-2-(pyrazine-2-carbonylamino)hex-4-enoic acid
CID 120692944
(E)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hex-4-enoic acid
CID 120692636
(E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid
CID 120693770
(E)-2-[(5-cyano-6-methylpyridine-2-carbonyl)amino]hex-4-enoic acid
CID 120694040
(E)-2-[(6-propan-2-yloxypyridine-2-carbonyl)amino]hex-4-enoic acid
CID 120693484
(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199559
4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 119171014
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199703
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693151
(E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid
CID 120693263
(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid
CID 120692810

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid (CID 120693059) is (E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1csc(C(C)(C)C)n1)C(=O)O.
What is the InChIKey of (E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid?
The InChIKey is OFFSRHVEZNSZSH-AATRIKPKSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-5-6-7-9(12(18)19)15-11(17)10-8-20-13(16-10)14(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,15,17)(H,18,19)/b6-5+.
What are the key properties of (E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).