[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate

C24H28N2O3S — CID 8974223

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C24H28N2O3S/c1-16(2)17(3)25-21(27)15-29-23(28)24(4,18-10-6-5-7-11-18)14-22-26-19-12-8-9-13-20(19)30-22/h5-13,16-17H,14-15H2,1-4H3,(H,25,27)/t17-,24-/m1/s1
InChIKeyXDZJDVYEDYONJY-MZNJEOGPSA-N
MW424.57 g/mol
LogP4.50
Rot. Bonds8

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate (PubChem CID 8974223) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
PubChem CID8974223
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C24H28N2O3S/c1-16(2)17(3)25-21(27)15-29-23(28)24(4,18-10-6-5-7-11-18)14-22-26-19-12-8-9-13-20(19)30-22/h5-13,16-17H,14-15H2,1-4H3,(H,25,27)/t17-,24-/m1/s1
InChIKeyXDZJDVYEDYONJY-MZNJEOGPSA-N
XLogP4.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2675463
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8974292
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2109220
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 55592805
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
CID 52812485

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate (CID 8974223) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate is CC(C)[C@@H](C)NC(=O)COC(=O)[C@](C)(Cc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
The InChIKey is XDZJDVYEDYONJY-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16(2)17(3)25-21(27)15-29-23(28)24(4,18-10-6-5-7-11-18)14-22-26-19-12-8-9-13-20(19)30-22/h5-13,16-17H,14-15H2,1-4H3,(H,25,27)/t17-,24-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate has a molecular weight of 424.57 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate is sourced from PubChem (CID 8974223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).