(E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid

C15H22N2O3S — CID 120692519

IUPAC(E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1sc(C(C)(C)C)nc1C)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-6-7-8-10(13(19)20)17-12(18)11-9(2)16-14(21-11)15(3,4)5/h6-7,10H,8H2,1-5H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyFYEMBWGRFGAYQM-VOTSOKGWSA-N
MW310.42 g/mol
LogP2.90
Rot. Bonds5

About (E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid

(E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid (PubChem CID 120692519) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid
PubChem CID120692519
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1sc(C(C)(C)C)nc1C)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-6-7-8-10(13(19)20)17-12(18)11-9(2)16-14(21-11)15(3,4)5/h6-7,10H,8H2,1-5H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyFYEMBWGRFGAYQM-VOTSOKGWSA-N
XLogP2.90
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 ≤ 52.90
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-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693059
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
(E)-2-[(5-cyano-6-methylpyridine-2-carbonyl)amino]hex-4-enoic acid
CID 120694040
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693151
(E)-2-[(3-methylsulfanylthiophene-2-carbonyl)amino]hex-4-enoic acid
CID 120693770
methyl (E)-4-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]but-2-enoate
CID 146099714
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 43630699
(E)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hex-4-enoic acid
CID 120692636
(2S)-3-cyclopropyl-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 112734821
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
CID 120692557
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid
CID 81076692

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid (CID 120692519) is (E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1sc(C(C)(C)C)nc1C)C(=O)O.
What is the InChIKey of (E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid?
The InChIKey is FYEMBWGRFGAYQM-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-6-7-8-10(13(19)20)17-12(18)11-9(2)16-14(21-11)15(3,4)5/h6-7,10H,8H2,1-5H3,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of (E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.90, 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-4-methyl-1,3-thiazole-5-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).