methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate

C19H23NO2 — CID 134940817

IUPACmethyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-13-10-11-14(2)17(12-13)20-18(15(3)19(21)22-4)16-8-6-5-7-9-16/h5-12,15,18,20H,1-4H3/t15-,18+/m1/s1
InChIKeyPZIROGFUOUSZOA-QAPCUYQASA-N
MW297.40 g/mol
LogP4.27
Rot. Bonds5

About methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate

methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate (PubChem CID 134940817) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate
PubChem CID134940817
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Namemethyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-13-10-11-14(2)17(12-13)20-18(15(3)19(21)22-4)16-8-6-5-7-9-16/h5-12,15,18,20H,1-4H3/t15-,18+/m1/s1
InChIKeyPZIROGFUOUSZOA-QAPCUYQASA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
N-[dimethoxyphosphoryl(phenyl)methyl]-2,5-dimethylaniline
CID 3093271
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
2,4-dimethyl-N-(2-methyl-1-phenylpropyl)aniline
CID 43755773
(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
CID 15383893
methyl 2-(2-methylanilino)-2-(3-methylphenyl)acetate
CID 60992633
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
(2R)-2-(2,5-dimethylanilino)-1-morpholin-4-yl-2-phenylethanone
CID 51924051
(2R)-N-(2,5-dimethylphenyl)-2-(2-methoxyanilino)-2-phenylacetamide
CID 9345391

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate (CID 134940817) is methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate is COC(=O)[C@H](C)[C@H](Nc1cc(C)ccc1C)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate?
The InChIKey is PZIROGFUOUSZOA-QAPCUYQASA-N. The full InChI is InChI=1S/C19H23NO2/c1-13-10-11-14(2)17(12-13)20-18(15(3)19(21)22-4)16-8-6-5-7-9-16/h5-12,15,18,20H,1-4H3/t15-,18+/m1/s1.
What are the key properties of methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate?
methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate has a molecular weight of 297.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 134940817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).