2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H18N2O3S — CID 124736642

IUPAC2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC[C@@](C)(NC(=O)c1ccccc1)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C16H18N2O3S/c1-4-16(3,15-17-10(2)12(22-15)14(20)21)18-13(19)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,18,19)(H,20,21)/t16-/m1/s1
InChIKeyPBISHFKJIKVRBG-MRXNPFEDSA-N
MW318.40 g/mol
LogP3.20
Rot. Bonds5

About 2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 124736642) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID124736642
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC[C@@](C)(NC(=O)c1ccccc1)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C16H18N2O3S/c1-4-16(3,15-17-10(2)12(22-15)14(20)21)18-13(19)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,18,19)(H,20,21)/t16-/m1/s1
InChIKeyPBISHFKJIKVRBG-MRXNPFEDSA-N
XLogP3.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)butan-2-yl]carbamoyl]benzoic acid
CID 97328440
4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylcarbamoyl]benzoic acid
CID 119185819
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
N-[2-(2H-tetrazol-5-yl)butan-2-yl]benzamide
CID 110192441
2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 146589738
4-methyl-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 80569513
4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
CID 4961858
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
2-[1-(4-chlorophenyl)-2-methylpropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 94761338
N-(5-benzoyl-4-methyl-1,3-thiazol-2-yl)benzamide
CID 7315330
N-[(2S)-2-amino-1-oxopropan-2-yl]benzamide
CID 174758628
2-[[(4-hydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629996

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 124736642) is 2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CC[C@@](C)(NC(=O)c1ccccc1)c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PBISHFKJIKVRBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-16(3,15-17-10(2)12(22-15)14(20)21)18-13(19)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,18,19)(H,20,21)/t16-/m1/s1.
What are the key properties of 2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-benzamidobutan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 124736642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).