tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride

C21H28ClNO4 — CID 142046049

IUPACtert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride
SMILESCOc1ccc(-c2ccccc2CC(N)C(=O)OC(C)(C)C)c(OC)c1.Cl
InChIInChI=1S/C21H27NO4.ClH/c1-21(2,3)26-20(23)18(22)12-14-8-6-7-9-16(14)17-11-10-15(24-4)13-19(17)25-5;/h6-11,13,18H,12,22H2,1-5H3;1H
InChIKeyCMWKFSPYEAUMIH-UHFFFAOYSA-N
MW393.91 g/mol
LogP4.00
Rot. Bonds6

About tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride

tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride (PubChem CID 142046049) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride
PubChem CID142046049
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Nametert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride
SMILESCOc1ccc(-c2ccccc2CC(N)C(=O)OC(C)(C)C)c(OC)c1.Cl
InChIInChI=1S/C21H27NO4.ClH/c1-21(2,3)26-20(23)18(22)12-14-8-6-7-9-16(14)17-11-10-15(24-4)13-19(17)25-5;/h6-11,13,18H,12,22H2,1-5H3;1H
InChIKeyCMWKFSPYEAUMIH-UHFFFAOYSA-N
XLogP4.00
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625
methyl 2-(2,4-dimethoxyphenyl)benzoate
CID 14078327
methyl (2S)-2-amino-3-[2-(2-ethylphenyl)phenyl]propanoate
CID 90931571
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
ethyl 2-amino-3-[2-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170885510
N-[2-(2,4-dimethoxyphenyl)phenyl]acetamide
CID 86081519
tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 75449925

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride?
The IUPAC name of tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride (CID 142046049) is tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride is COc1ccc(-c2ccccc2CC(N)C(=O)OC(C)(C)C)c(OC)c1.Cl.
What is the InChIKey of tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride?
The InChIKey is CMWKFSPYEAUMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4.ClH/c1-21(2,3)26-20(23)18(22)12-14-8-6-7-9-16(14)17-11-10-15(24-4)13-19(17)25-5;/h6-11,13,18H,12,22H2,1-5H3;1H.
What are the key properties of tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride?
tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride has a molecular weight of 393.91 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-[2-(2,4-dimethoxyphenyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 142046049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).