[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate

C22H27NO3 — CID 7228079

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)C[C@@H](C)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-15(2)19-12-8-9-16(3)22(19)23-20(24)14-26-21(25)13-17(4)18-10-6-5-7-11-18/h5-12,15,17H,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyLLXJDTFDXFMBBF-QGZVFWFLSA-N
MW353.46 g/mol
LogP4.79
Rot. Bonds7

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate (PubChem CID 7228079) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
PubChem CID7228079
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)C[C@@H](C)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-15(2)19-12-8-9-16(3)22(19)23-20(24)14-26-21(25)13-17(4)18-10-6-5-7-11-18/h5-12,15,17H,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyLLXJDTFDXFMBBF-QGZVFWFLSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-3-phenylbutanamide
CID 4881413
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983016
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854161
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233331
N-(2-methyl-6-propan-2-ylphenyl)-2-(4-phenylphenoxy)acetamide
CID 7790431
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853550
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855178
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8919045
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 55307446

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate (CID 7228079) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)C[C@@H](C)c1ccccc1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The InChIKey is LLXJDTFDXFMBBF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15(2)19-12-8-9-16(3)22(19)23-20(24)14-26-21(25)13-17(4)18-10-6-5-7-11-18/h5-12,15,17H,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1.
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate has a molecular weight of 353.46 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate is sourced from PubChem (CID 7228079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).