methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

C21H28ClNO3 — CID 171251160

IUPACmethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(C)c(OCc2ccccc2)c(C)c1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-14-11-17(19(22)21(3,4)20(23)24-5)12-15(2)18(14)25-13-16-9-7-6-8-10-16;/h6-12,19H,13,22H2,1-5H3;1H/t19-;/m0./s1
InChIKeyBKVPOIUHMVTODS-FYZYNONXSA-N
MW377.91 g/mol
LogP4.50
Rot. Bonds6

About methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171251160) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171251160
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Namemethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(C)c(OCc2ccccc2)c(C)c1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-14-11-17(19(22)21(3,4)20(23)24-5)12-15(2)18(14)25-13-16-9-7-6-8-10-16;/h6-12,19H,13,22H2,1-5H3;1H/t19-;/m0./s1
InChIKeyBKVPOIUHMVTODS-FYZYNONXSA-N
XLogP4.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312680
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171234069
(4S)-4-amino-4-(3,5-dimethyl-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171234071
methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171240144
ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171251177
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
CID 171214379
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171251160) is methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1cc(C)c(OCc2ccccc2)c(C)c1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is BKVPOIUHMVTODS-FYZYNONXSA-N. The full InChI is InChI=1S/C21H27NO3.ClH/c1-14-11-17(19(22)21(3,4)20(23)24-5)12-15(2)18(14)25-13-16-9-7-6-8-10-16;/h6-12,19H,13,22H2,1-5H3;1H/t19-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 377.91 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171251160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).