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

C23H30ClFN2O2 — CID 126684544

IUPACethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate
SMILESCCOC(=O)[C@H](CCN(C)C)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C23H30ClFN2O2/c1-4-29-23(28)18(11-12-27(2)3)14-20(26)13-16-5-7-17(8-6-16)21-15-19(24)9-10-22(21)25/h5-10,15,18,20H,4,11-14,26H2,1-3H3/t18-,20-/m1/s1
InChIKeyGCEGLINEJRLDPB-UYAOXDASSA-N
MW420.96 g/mol
LogP4.54
Rot. Bonds10

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

ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate (PubChem CID 126684544) has the molecular formula C23H30ClFN2O2 and a molecular weight of 420.96 g/mol. Its IUPAC name is ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate
PubChem CID126684544
Molecular FormulaC23H30ClFN2O2
Molecular Weight420.96 g/mol
Exact Mass420.20
IUPAC Nameethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate
SMILESCCOC(=O)[C@H](CCN(C)C)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C23H30ClFN2O2/c1-4-29-23(28)18(11-12-27(2)3)14-20(26)13-16-5-7-17(8-6-16)21-15-19(24)9-10-22(21)25/h5-10,15,18,20H,4,11-14,26H2,1-3H3/t18-,20-/m1/s1
InChIKeyGCEGLINEJRLDPB-UYAOXDASSA-N
XLogP4.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
ethyl (3R)-3-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 149101647
ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118260957
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 (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate
CID 149046451
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
CID 129147807

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate?
The IUPAC name of ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate (CID 126684544) is ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate.
What is the SMILES notation for ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate?
The canonical SMILES for ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate is CCOC(=O)[C@H](CCN(C)C)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate?
The InChIKey is GCEGLINEJRLDPB-UYAOXDASSA-N. The full InChI is InChI=1S/C23H30ClFN2O2/c1-4-29-23(28)18(11-12-27(2)3)14-20(26)13-16-5-7-17(8-6-16)21-15-19(24)9-10-22(21)25/h5-10,15,18,20H,4,11-14,26H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate?
ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate has a molecular weight of 420.96 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate is sourced from PubChem (CID 126684544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).