chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate

C40H50Cl4N2O6 — CID 159184442

IUPACchloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
SMILESCCOC(=O)[C@@H](OC)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.CCOC(=O)[C@H](OC)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.CCl.CCl
InChIInChI=1S/2C19H22ClNO3.2CH3Cl/c2*1-3-24-19(22)18(23-2)17(21)11-13-7-9-14(10-8-13)15-5-4-6-16(20)12-15;2*1-2/h2*4-10,12,17-18H,3,11,21H2,1-2H3;2*1H3/t17-,18+;17-,18-;;/m11../s1
InChIKeyKNHPYRMAYWRIBP-ZIOCFCGRSA-N
MW796.66 g/mol
LogP8.62
Rot. Bonds14

About chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate

chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate (PubChem CID 159184442) has the molecular formula C40H50Cl4N2O6 and a molecular weight of 796.66 g/mol. Its IUPAC name is chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate.

Molecular Properties

Compound Namechloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
PubChem CID159184442
Molecular FormulaC40H50Cl4N2O6
Molecular Weight796.66 g/mol
Exact Mass794.24
IUPAC Namechloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
SMILESCCOC(=O)[C@@H](OC)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.CCOC(=O)[C@H](OC)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.CCl.CCl
InChIInChI=1S/2C19H22ClNO3.2CH3Cl/c2*1-3-24-19(22)18(23-2)17(21)11-13-7-9-14(10-8-13)15-5-4-6-16(20)12-15;2*1-2/h2*4-10,12,17-18H,3,11,21H2,1-2H3;2*1H3/t17-,18+;17-,18-;;/m11../s1
InChIKeyKNHPYRMAYWRIBP-ZIOCFCGRSA-N
XLogP8.62
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.66
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 67208813
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142
chloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
CID 159151888
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158767024
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 155105000
ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 129017032
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903

Frequently Asked Questions

What is the IUPAC name of chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate?
The IUPAC name of chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate (CID 159184442) is chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate.
What is the SMILES notation for chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate?
The canonical SMILES for chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate is CCOC(=O)[C@@H](OC)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.CCOC(=O)[C@H](OC)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.CCl.CCl.
What is the InChIKey of chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate?
The InChIKey is KNHPYRMAYWRIBP-ZIOCFCGRSA-N. The full InChI is InChI=1S/2C19H22ClNO3.2CH3Cl/c2*1-3-24-19(22)18(23-2)17(21)11-13-7-9-14(10-8-13)15-5-4-6-16(20)12-15;2*1-2/h2*4-10,12,17-18H,3,11,21H2,1-2H3;2*1H3/t17-,18+;17-,18-;;/m11../s1.
What are the key properties of chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate?
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate has a molecular weight of 796.66 g/mol, XLogP of 8.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate is sourced from PubChem (CID 159184442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).