5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid

C26H28ClFN2O5 — CID 118280443

IUPAC5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCCOCC(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(CC)no1)C(=O)O
InChIInChI=1S/C26H28ClFN2O5/c1-3-20-14-24(35-30-20)25(31)29-21(12-18(26(32)33)15-34-4-2)11-16-5-7-17(8-6-16)22-13-19(27)9-10-23(22)28/h5-10,13-14,18,21H,3-4,11-12,15H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyXDZUPNQPMIKICG-UHFFFAOYSA-N
MW502.97 g/mol
LogP5.16
Rot. Bonds12

About 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid (PubChem CID 118280443) has the molecular formula C26H28ClFN2O5 and a molecular weight of 502.97 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
PubChem CID118280443
Molecular FormulaC26H28ClFN2O5
Molecular Weight502.97 g/mol
Exact Mass502.17
IUPAC Name5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCCOCC(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(CC)no1)C(=O)O
InChIInChI=1S/C26H28ClFN2O5/c1-3-20-14-24(35-30-20)25(31)29-21(12-18(26(32)33)15-34-4-2)11-16-5-7-17(8-6-16)22-13-19(27)9-10-23(22)28/h5-10,13-14,18,21H,3-4,11-12,15H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyXDZUPNQPMIKICG-UHFFFAOYSA-N
XLogP5.16
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid
CID 118260653
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
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid
CID 134185546
N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 151269373
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 134185583
(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid
CID 118252268
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[[3-[(4-methoxyphenyl)methoxy]-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid
CID 130447064
(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252405
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123723008
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123666461
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-(1,2-thiazole-4-carbonylamino)pentanoic acid
CID 126654100
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 129115744

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid (CID 118280443) is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid is CCOCC(CC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(CC)no1)C(=O)O.
What is the InChIKey of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is XDZUPNQPMIKICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O5/c1-3-20-14-24(35-30-20)25(31)29-21(12-18(26(32)33)15-34-4-2)11-16-5-7-17(8-6-16)22-13-19(27)9-10-23(22)28/h5-10,13-14,18,21H,3-4,11-12,15H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 502.97 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 118280443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).