methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate

C20H22ClNO4 — CID 21120974

IUPACmethyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate
SMILESCOC(=O)C(N)C(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H22ClNO4/c1-20(2,26-15-11-9-14(21)10-12-15)18(23)16(17(22)19(24)25-3)13-7-5-4-6-8-13/h4-12,16-17H,22H2,1-3H3
InChIKeyWNSOLNAGNZTFRX-UHFFFAOYSA-N
MW375.85 g/mol
LogP3.35
Rot. Bonds7

About methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate

methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate (PubChem CID 21120974) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate
PubChem CID21120974
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Namemethyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate
SMILESCOC(=O)C(N)C(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H22ClNO4/c1-20(2,26-15-11-9-14(21)10-12-15)18(23)16(17(22)19(24)25-3)13-7-5-4-6-8-13/h4-12,16-17H,22H2,1-3H3
InChIKeyWNSOLNAGNZTFRX-UHFFFAOYSA-N
XLogP3.35
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
2-(4-chlorophenoxy)-N-methoxy-2-methylpropanamide
CID 51279285
N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 95733665
2-(4-chlorophenoxy)-2-methyl-N-(5-phenyl-1,3-thiazol-2-yl)propanamide
CID 171152519
N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 95733664
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
2-(4-chlorophenoxy)-2-methyl-N-(2-methylphenyl)propanamide
CID 2184934
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7951044
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]benzoate
CID 888208

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate?
The IUPAC name of methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate (CID 21120974) is methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate.
What is the SMILES notation for methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate?
The canonical SMILES for methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate is COC(=O)C(N)C(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate?
The InChIKey is WNSOLNAGNZTFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-20(2,26-15-11-9-14(21)10-12-15)18(23)16(17(22)19(24)25-3)13-7-5-4-6-8-13/h4-12,16-17H,22H2,1-3H3.
What are the key properties of methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate?
methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate has a molecular weight of 375.85 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4-chlorophenoxy)-5-methyl-4-oxo-3-phenylhexanoate is sourced from PubChem (CID 21120974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).