[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate

C17H21N3O3S — CID 131998392

IUPAC[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate
SMILESCc1cnc(NC(=O)c2ccccc2OC(=O)[C@@H](N)C(C)(C)C)s1
InChIInChI=1S/C17H21N3O3S/c1-10-9-19-16(24-10)20-14(21)11-7-5-6-8-12(11)23-15(22)13(18)17(2,3)4/h5-9,13H,18H2,1-4H3,(H,19,20,21)/t13-/m1/s1
InChIKeyLKKWZORVTZHBKC-CYBMUJFWSA-N
MW347.44 g/mol
LogP2.98
Rot. Bonds4

About [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate

[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 131998392) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate
PubChem CID131998392
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate
SMILESCc1cnc(NC(=O)c2ccccc2OC(=O)[C@@H](N)C(C)(C)C)s1
InChIInChI=1S/C17H21N3O3S/c1-10-9-19-16(24-10)20-14(21)11-7-5-6-8-12(11)23-15(22)13(18)17(2,3)4/h5-9,13H,18H2,1-4H3,(H,19,20,21)/t13-/m1/s1
InChIKeyLKKWZORVTZHBKC-CYBMUJFWSA-N
XLogP2.98
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 41684
2-methoxy-4-methylsulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2558548
[2-[(5-Chlorothiazol-2-yl)carbamoyl]-6-methyl-phenyl] acetate
CID 11673989
2-(Acetyloxy)-N-(5-chloro-2-thiazolyl)benzamide
CID 53309690
2-ethoxy-N-(1,3-thiazol-2-yl)benzamide
CID 652520
N-(5-tert-butyl-1,3-thiazol-2-yl)-2-hydroxybenzamide
CID 837309
Benzamide, 2-(acetyloxy)-N-(5-bromo-2-thiazolyl)-
CID 11609814
[2-[(5-Bromothiazol-2-yl)carbamoyl]-4-methyl-phenyl] acetate
CID 11956389
2-hydroxy-N-(5-methylthiazol-2-yl)benzamide
CID 16580102
[2-[[5-(Trifluoromethyl)thiazol-2-yl]carbamoyl]phenyl] acetate
CID 49775775
2-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 2787065
N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-2-carboxamide
CID 41584418

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate?
The IUPAC name of [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate (CID 131998392) is [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate?
The canonical SMILES for [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate is Cc1cnc(NC(=O)c2ccccc2OC(=O)[C@@H](N)C(C)(C)C)s1.
What is the InChIKey of [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate?
The InChIKey is LKKWZORVTZHBKC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10-9-19-16(24-10)20-14(21)11-7-5-6-8-12(11)23-15(22)13(18)17(2,3)4/h5-9,13H,18H2,1-4H3,(H,19,20,21)/t13-/m1/s1.
What are the key properties of [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate?
[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 347.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 131998392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).