ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate

C20H23ClFNO3 — CID 118259129

IUPACethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
SMILESCCOC(=O)[C@H](CO)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C20H23ClFNO3/c1-2-26-20(25)15(12-24)10-17(23)9-13-3-5-14(6-4-13)18-11-16(21)7-8-19(18)22/h3-8,11,15,17,24H,2,9-10,12,23H2,1H3/t15-,17+/m0/s1
InChIKeyFBJYMIDDTKEHAR-DOTOQJQBSA-N
MW379.86 g/mol
LogP3.58
Rot. Bonds8

About ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate

ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate (PubChem CID 118259129) has the molecular formula C20H23ClFNO3 and a molecular weight of 379.86 g/mol. Its IUPAC name is ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
PubChem CID118259129
Molecular FormulaC20H23ClFNO3
Molecular Weight379.86 g/mol
Exact Mass379.14
IUPAC Nameethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
SMILESCCOC(=O)[C@H](CO)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C20H23ClFNO3/c1-2-26-20(25)15(12-24)10-17(23)9-13-3-5-14(6-4-13)18-11-16(21)7-8-19(18)22/h3-8,11,15,17,24H,2,9-10,12,23H2,1H3/t15-,17+/m0/s1
InChIKeyFBJYMIDDTKEHAR-DOTOQJQBSA-N
XLogP3.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate
CID 126684544
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
ethyl (3R)-3-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 149101647
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate
CID 118190901
ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 139484110
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)pentanoate;ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate;3-ethyl-1,2-oxazole-5-carboxylic acid
CID 158509334
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 129189574
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate
CID 149046451
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid
CID 157355060

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate?
The IUPAC name of ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate (CID 118259129) is ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate.
What is the SMILES notation for ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate?
The canonical SMILES for ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate is CCOC(=O)[C@H](CO)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate?
The InChIKey is FBJYMIDDTKEHAR-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H23ClFNO3/c1-2-26-20(25)15(12-24)10-17(23)9-13-3-5-14(6-4-13)18-11-16(21)7-8-19(18)22/h3-8,11,15,17,24H,2,9-10,12,23H2,1H3/t15-,17+/m0/s1.
What are the key properties of ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate?
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate has a molecular weight of 379.86 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate is sourced from PubChem (CID 118259129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).