methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride

C18H20ClNO3 — CID 46172850

IUPACmethyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2ccc(C(C)=O)cc2)cc1.Cl
InChIInChI=1S/C18H19NO3.ClH/c1-12(20)14-7-9-16(10-8-14)15-5-3-13(4-6-15)11-17(19)18(21)22-2;/h3-10,17H,11,19H2,1-2H3;1H/t17-;/m0./s1
InChIKeyZKKZLEZYCWGMSK-LMOVPXPDSA-N
MW333.82 g/mol
LogP3.02
Rot. Bonds5

About methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride

methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride (PubChem CID 46172850) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
PubChem CID46172850
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Namemethyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2ccc(C(C)=O)cc2)cc1.Cl
InChIInChI=1S/C18H19NO3.ClH/c1-12(20)14-7-9-16(10-8-14)15-5-3-13(4-6-15)11-17(19)18(21)22-2;/h3-10,17H,11,19H2,1-2H3;1H/t17-;/m0./s1
InChIKeyZKKZLEZYCWGMSK-LMOVPXPDSA-N
XLogP3.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
CID 66719443
methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride
CID 174643008
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride?
The IUPAC name of methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride (CID 46172850) is methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(-c2ccc(C(C)=O)cc2)cc1.Cl.
What is the InChIKey of methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride?
The InChIKey is ZKKZLEZYCWGMSK-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H19NO3.ClH/c1-12(20)14-7-9-16(10-8-14)15-5-3-13(4-6-15)11-17(19)18(21)22-2;/h3-10,17H,11,19H2,1-2H3;1H/t17-;/m0./s1.
What are the key properties of methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride?
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride is sourced from PubChem (CID 46172850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).