methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate

C15H23NO3 — CID 90377375

IUPACmethyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1cc(C)cc(N)c1C
InChIInChI=1S/C15H23NO3/c1-9-7-11(10(2)12(16)8-9)13(14(17)18-6)19-15(3,4)5/h7-8,13H,16H2,1-6H3/t13-/m0/s1
InChIKeyLRHDNNXHPUPLPE-ZDUSSCGKSA-N
MW265.35 g/mol
LogP2.91
Rot. Bonds3

About methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90377375) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90377375
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1cc(C)cc(N)c1C
InChIInChI=1S/C15H23NO3/c1-9-7-11(10(2)12(16)8-9)13(14(17)18-6)19-15(3,4)5/h7-8,13H,16H2,1-6H3/t13-/m0/s1
InChIKeyLRHDNNXHPUPLPE-ZDUSSCGKSA-N
XLogP2.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.91
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-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90377375) is methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1cc(C)cc(N)c1C.
What is the InChIKey of methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LRHDNNXHPUPLPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO3/c1-9-7-11(10(2)12(16)8-9)13(14(17)18-6)19-15(3,4)5/h7-8,13H,16H2,1-6H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-(3-amino-2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 265.35 g/mol, XLogP of 2.91, 3 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-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90377375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).