methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C22H29NO3 — CID 118562982

IUPACmethyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)cc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C22H29NO3/c1-13-8-10-16(11-9-13)18-14(2)12-17(23)15(3)19(18)20(21(24)25-7)26-22(4,5)6/h8-12,20H,23H2,1-7H3/t20-/m0/s1
InChIKeyXEQMEBWYPPLCHD-FQEVSTJZSA-N
MW355.48 g/mol
LogP4.89
Rot. Bonds4

About methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118562982) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118562982
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Namemethyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)cc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C22H29NO3/c1-13-8-10-16(11-9-13)18-14(2)12-17(23)15(3)19(18)20(21(24)25-7)26-22(4,5)6/h8-12,20H,23H2,1-7H3/t20-/m0/s1
InChIKeyXEQMEBWYPPLCHD-FQEVSTJZSA-N
XLogP4.89
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118562982) is methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)cc(C)c1-c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is XEQMEBWYPPLCHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29NO3/c1-13-8-10-16(11-9-13)18-14(2)12-17(23)15(3)19(18)20(21(24)25-7)26-22(4,5)6/h8-12,20H,23H2,1-7H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 355.48 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118562982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).