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

C24H24ClFN2O6 — CID 118252269

IUPAC(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCOCC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(OC)no1)C(=O)O
InChIInChI=1S/C24H24ClFN2O6/c1-32-13-16(24(30)31)10-18(27-23(29)21-12-22(33-2)28-34-21)9-14-3-5-15(6-4-14)19-11-17(25)7-8-20(19)26/h3-8,11-12,16,18H,9-10,13H2,1-2H3,(H,27,29)(H,30,31)/t16?,18-/m1/s1
InChIKeyKMHWBUBBCJBMCC-UHUGOGIASA-N
MW490.92 g/mol
LogP4.22
Rot. Bonds11

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

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid (PubChem CID 118252269) has the molecular formula C24H24ClFN2O6 and a molecular weight of 490.92 g/mol. Its IUPAC name is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
PubChem CID118252269
Molecular FormulaC24H24ClFN2O6
Molecular Weight490.92 g/mol
Exact Mass490.13
IUPAC Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCOCC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(OC)no1)C(=O)O
InChIInChI=1S/C24H24ClFN2O6/c1-32-13-16(24(30)31)10-18(27-23(29)21-12-22(33-2)28-34-21)9-14-3-5-15(6-4-14)19-11-17(25)7-8-20(19)26/h3-8,11-12,16,18H,9-10,13H2,1-2H3,(H,27,29)(H,30,31)/t16?,18-/m1/s1
InChIKeyKMHWBUBBCJBMCC-UHUGOGIASA-N
XLogP4.22
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 44455087
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
(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
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252438
(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid
CID 118252496
US9593110, Example 29
CID 118260653
ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)pentanoate
CID 118259120
(2R,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid
CID 118252230

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid (CID 118252269) is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid is COCC(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(OC)no1)C(=O)O.
What is the InChIKey of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is KMHWBUBBCJBMCC-UHUGOGIASA-N. The full InChI is InChI=1S/C24H24ClFN2O6/c1-32-13-16(24(30)31)10-18(27-23(29)21-12-22(33-2)28-34-21)9-14-3-5-15(6-4-14)19-11-17(25)7-8-20(19)26/h3-8,11-12,16,18H,9-10,13H2,1-2H3,(H,27,29)(H,30,31)/t16?,18-/m1/s1.
What are the key properties of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 490.92 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 (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 118252269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).