(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid

C26H28ClFN2O5 — CID 134185546

IUPAC(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid
SMILESCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(C)(COC)C(=O)O)on1
InChIInChI=1S/C26H28ClFN2O5/c1-4-19-13-23(35-30-19)24(31)29-20(14-26(2,15-34-3)25(32)33)11-16-5-7-17(8-6-16)21-12-18(27)9-10-22(21)28/h5-10,12-13,20H,4,11,14-15H2,1-3H3,(H,29,31)(H,32,33)/t20-,26?/m1/s1
InChIKeyDJCQFNHTSRZOSK-TUHVGIAZSA-N
MW502.97 g/mol
LogP5.16
Rot. Bonds11

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

(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid (PubChem CID 134185546) has the molecular formula C26H28ClFN2O5 and a molecular weight of 502.97 g/mol. Its IUPAC name is (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid
PubChem CID134185546
Molecular FormulaC26H28ClFN2O5
Molecular Weight502.97 g/mol
Exact Mass502.17
IUPAC Name(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid
SMILESCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(C)(COC)C(=O)O)on1
InChIInChI=1S/C26H28ClFN2O5/c1-4-19-13-23(35-30-19)24(31)29-20(14-26(2,15-34-3)25(32)33)11-16-5-7-17(8-6-16)21-12-18(27)9-10-22(21)28/h5-10,12-13,20H,4,11,14-15H2,1-3H3,(H,29,31)(H,32,33)/t20-,26?/m1/s1
InChIKeyDJCQFNHTSRZOSK-TUHVGIAZSA-N
XLogP5.16
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

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

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Related Compounds

(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)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid
CID 118260653
(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
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118280443
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid
CID 118253956
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
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 158123972
ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
CID 123944354
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
CID 134170662
N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 151269373
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid?
The IUPAC name of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid (CID 134185546) is (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid.
What is the SMILES notation for (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid?
The canonical SMILES for (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid is CCc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(C)(COC)C(=O)O)on1.
What is the InChIKey of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid?
The InChIKey is DJCQFNHTSRZOSK-TUHVGIAZSA-N. The full InChI is InChI=1S/C26H28ClFN2O5/c1-4-19-13-23(35-30-19)24(31)29-20(14-26(2,15-34-3)25(32)33)11-16-5-7-17(8-6-16)21-12-18(27)9-10-22(21)28/h5-10,12-13,20H,4,11,14-15H2,1-3H3,(H,29,31)(H,32,33)/t20-,26?/m1/s1.
What are the key properties of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid?
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid has a molecular weight of 502.97 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid is sourced from PubChem (CID 134185546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).