methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate

C20H33NO3 — CID 171240283

IUPACmethyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H33NO3/c1-18(2,3)12-10-13(15(22)14(11-12)19(4,5)6)16(21)20(7,8)17(23)24-9/h10-11,16,22H,21H2,1-9H3/t16-/m1/s1
InChIKeyVTGRYMPYYVNWBL-MRXNPFEDSA-N
MW335.49 g/mol
LogP4.19
Rot. Bonds3

About methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate

methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate (PubChem CID 171240283) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate
PubChem CID171240283
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Namemethyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H33NO3/c1-18(2,3)12-10-13(15(22)14(11-12)19(4,5)6)16(21)20(7,8)17(23)24-9/h10-11,16,22H,21H2,1-9H3/t16-/m1/s1
InChIKeyVTGRYMPYYVNWBL-MRXNPFEDSA-N
XLogP4.19
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676
methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171253778
methyl (3S)-3-amino-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171259313
methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256604
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124
methyl (3R)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171253262
methyl (3S)-3-amino-3-(3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247986
methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171249317
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate (CID 171240283) is methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate?
The InChIKey is VTGRYMPYYVNWBL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H33NO3/c1-18(2,3)12-10-13(15(22)14(11-12)19(4,5)6)16(21)20(7,8)17(23)24-9/h10-11,16,22H,21H2,1-9H3/t16-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate?
methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate has a molecular weight of 335.49 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171240283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).