3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid

C15H18N2O3S — CID 43353957

IUPAC3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)C1CSC(c2ccccc2)=N1)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-9(2)12(15(19)20)17-13(18)11-8-21-14(16-11)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNJJNVPHVHZRAOE-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.77
Rot. Bonds5

About 3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid

3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid (PubChem CID 43353957) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid
PubChem CID43353957
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)C1CSC(c2ccccc2)=N1)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-9(2)12(15(19)20)17-13(18)11-8-21-14(16-11)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNJJNVPHVHZRAOE-UHFFFAOYSA-N
XLogP1.77
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 62695531
N-methoxy-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 64974725
N-(2-methylpropoxy)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 82723067
methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 101227988
3-methyl-2-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 43353871
N-[(3-hydroxyoxolan-3-yl)methyl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 106102825
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
[4-(hydroxymethyl)piperidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
CID 60956763
(2R)-3-methyl-2-[(3-phenyl-1,2-thiazole-5-carbonyl)amino]butanoic acid
CID 119368095
2-(2,3-dihydro-1-benzothiophen-3-ylmethylcarbamoylamino)-3-methylbutanoic acid
CID 79206012
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 119360646
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylbutanoic acid
CID 7096227

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid (CID 43353957) is 3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid is CC(C)C(NC(=O)C1CSC(c2ccccc2)=N1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The InChIKey is NJJNVPHVHZRAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9(2)12(15(19)20)17-13(18)11-8-21-14(16-11)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid?
3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid has a molecular weight of 306.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43353957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).