[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C24H29NO4 — CID 7573160

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)cc1C
InChIInChI=1S/C24H29NO4/c1-15(2)22(25-21(26)14-19-9-7-6-8-10-19)24(28)29-18(5)23(27)20-12-11-16(3)17(4)13-20/h6-13,15,18,22H,14H2,1-5H3,(H,25,26)/t18-,22+/m1/s1
InChIKeyVNEAHCCAAVGDOY-GCJKJVERSA-N
MW395.50 g/mol
LogP3.80
Rot. Bonds8

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 7573160) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID7573160
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)cc1C
InChIInChI=1S/C24H29NO4/c1-15(2)22(25-21(26)14-19-9-7-6-8-10-19)24(28)29-18(5)23(27)20-12-11-16(3)17(4)13-20/h6-13,15,18,22H,14H2,1-5H3,(H,25,26)/t18-,22+/m1/s1
InChIKeyVNEAHCCAAVGDOY-GCJKJVERSA-N
XLogP3.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573183
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 46793455
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8563572
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848255
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848337
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
CID 18157841
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809496
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564224
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573166
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564062

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 7573160) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is Cc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)cc1C.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is VNEAHCCAAVGDOY-GCJKJVERSA-N. The full InChI is InChI=1S/C24H29NO4/c1-15(2)22(25-21(26)14-19-9-7-6-8-10-19)24(28)29-18(5)23(27)20-12-11-16(3)17(4)13-20/h6-13,15,18,22H,14H2,1-5H3,(H,25,26)/t18-,22+/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 395.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 7573160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).