acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate

C20H22ClNO5 — CID 123806863

IUPACacetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
SMILESCC(=O)OCOC(=O)C(O)CC(N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H22ClNO5/c1-13(23)26-12-27-20(25)19(24)11-18(22)9-14-5-7-15(8-6-14)16-3-2-4-17(21)10-16/h2-8,10,18-19,24H,9,11-12,22H2,1H3
InChIKeySCPYOGZKDREWEN-UHFFFAOYSA-N
MW391.85 g/mol
LogP2.69
Rot. Bonds8

About acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate

acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate (PubChem CID 123806863) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate.

Molecular Properties

Compound Nameacetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
PubChem CID123806863
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Nameacetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
SMILESCC(=O)OCOC(=O)C(O)CC(N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H22ClNO5/c1-13(23)26-12-27-20(25)19(24)11-18(22)9-14-5-7-15(8-6-14)16-3-2-4-17(21)10-16/h2-8,10,18-19,24H,9,11-12,22H2,1H3
InChIKeySCPYOGZKDREWEN-UHFFFAOYSA-N
XLogP2.69
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyloxymethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 129017032
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771
2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 86705141
acetyloxymethyl (2R,4R)-4-[[4-amino-4-(2-fluorophenyl)-2-oxobut-3-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 148629232
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 (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142
butanoyloxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[hydroxy-(2-methyl-3-oxo-1H-pyrazol-5-yl)methyl]amino]pentanoate
CID 130284231
4-[[(2S,4S)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid;ethyl (4S)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoate;hydrochloride
CID 159906622
(4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-1-phenoxypentan-2-one
CID 59607810
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The IUPAC name of acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate (CID 123806863) is acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate.
What is the SMILES notation for acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The canonical SMILES for acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate is CC(=O)OCOC(=O)C(O)CC(N)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The InChIKey is SCPYOGZKDREWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-13(23)26-12-27-20(25)19(24)11-18(22)9-14-5-7-15(8-6-14)16-3-2-4-17(21)10-16/h2-8,10,18-19,24H,9,11-12,22H2,1H3.
What are the key properties of acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate has a molecular weight of 391.85 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate is sourced from PubChem (CID 123806863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).