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

C26H28ClFN2O5 — CID 118252438

IUPAC(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCCOCC(C[C@@H](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)/t18?,21-/m1/s1
InChIKeyXDZUPNQPMIKICG-BDPMCISCSA-N
MW502.97 g/mol
LogP5.16
Rot. Bonds12

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

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid (PubChem CID 118252438) has the molecular formula C26H28ClFN2O5 and a molecular weight of 502.97 g/mol. Its IUPAC name is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
PubChem CID118252438
Molecular FormulaC26H28ClFN2O5
Molecular Weight502.97 g/mol
Exact Mass502.17
IUPAC Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCCOCC(C[C@@H](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)/t18?,21-/m1/s1
InChIKeyXDZUPNQPMIKICG-BDPMCISCSA-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

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Related Compounds

N-{3-[3-(3'-Chlorobiphenyl-4-Yl)isoxazol-5-Yl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861564
(4S)-5-amino-4-[[(2R)-4-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991588
3-Chloro-3'-fluoro-4'-[(R)-1-({3-[(3-methyl-isoxazole-5-carbonyl)-amino]-oxetane-3-carbonyl}-amino)-ethyl]-biphenyl-2-carboxylic acid methyl ester
CID 57382837
US10759813, Example 19-19
CID 67969693
(2R,4R)-5-(3'-Chlorobiphenyl-4-yl)-4-{[3-(2-fluorophenyl)isoxazole-5-carbonyl]amino}-2-hydroxypentanoic Acid
CID 86705154
US10759813, Example 12-9
CID 89961858
US10759813, Example 12-8
CID 89961908
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252269
(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid
CID 118252351
(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252360
(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252369
(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 118252370

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid (CID 118252438) is (2S,4S)-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 (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid is CCOCC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(CC)no1)C(=O)O.
What is the InChIKey of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is XDZUPNQPMIKICG-BDPMCISCSA-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)/t18?,21-/m1/s1.
What are the key properties of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
(2S,4S)-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 (2S,4S)-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 118252438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).