ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate

C24H26ClFN4O3 — CID 149046451

IUPACethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate
SMILESCCOC(=O)[C@H](CN)CC(CC(=O)c1cn[nH]n1)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C24H26ClFN4O3/c1-2-33-24(32)18(13-27)10-16(11-23(31)22-14-28-30-29-22)9-15-3-5-17(6-4-15)20-12-19(25)7-8-21(20)26/h3-8,12,14,16,18H,2,9-11,13,27H2,1H3,(H,28,29,30)/t16?,18-/m0/s1
InChIKeyQIRQGQXXZYYLDJ-DAFXYXGESA-N
MW472.95 g/mol
LogP4.22
Rot. Bonds11

About ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate

ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate (PubChem CID 149046451) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate
PubChem CID149046451
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Nameethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate
SMILESCCOC(=O)[C@H](CN)CC(CC(=O)c1cn[nH]n1)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C24H26ClFN4O3/c1-2-33-24(32)18(13-27)10-16(11-23(31)22-14-28-30-29-22)9-15-3-5-17(6-4-15)20-12-19(25)7-8-21(20)26/h3-8,12,14,16,18H,2,9-11,13,27H2,1H3,(H,28,29,30)/t16?,18-/m0/s1
InChIKeyQIRQGQXXZYYLDJ-DAFXYXGESA-N
XLogP4.22
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid
CID 159769613
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
CID 129147807
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-cyanoethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 135157674
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147696
ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
CID 157114920
ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
CID 153153617
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134462520
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123703876
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate
CID 134462547

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate?
The IUPAC name of ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate (CID 149046451) is ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate.
What is the SMILES notation for ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate?
The canonical SMILES for ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate is CCOC(=O)[C@H](CN)CC(CC(=O)c1cn[nH]n1)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate?
The InChIKey is QIRQGQXXZYYLDJ-DAFXYXGESA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-2-33-24(32)18(13-27)10-16(11-23(31)22-14-28-30-29-22)9-15-3-5-17(6-4-15)20-12-19(25)7-8-21(20)26/h3-8,12,14,16,18H,2,9-11,13,27H2,1H3,(H,28,29,30)/t16?,18-/m0/s1.
What are the key properties of ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate?
ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate has a molecular weight of 472.95 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate is sourced from PubChem (CID 149046451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).