(2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid

C28H22FN3O5 — CID 58032241

IUPAC(2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid
SMILESCOc1ccc(C#CC(=O)N[C@H](Cc2ccc(-c3noc(-c4ccc(C)cc4)n3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C28H22FN3O5/c1-17-3-9-20(10-4-17)27-31-26(32-37-27)22-13-7-19(15-23(22)29)16-24(28(34)35)30-25(33)14-8-18-5-11-21(36-2)12-6-18/h3-7,9-13,15,24H,16H2,1-2H3,(H,30,33)(H,34,35)/t24-/m1/s1
InChIKeyUIUUQUAXNLUSNZ-XMMPIXPASA-N
MW499.50 g/mol
LogP4.02
Rot. Bonds7

About (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid

(2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid (PubChem CID 58032241) has the molecular formula C28H22FN3O5 and a molecular weight of 499.50 g/mol. Its IUPAC name is (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid
PubChem CID58032241
Molecular FormulaC28H22FN3O5
Molecular Weight499.50 g/mol
Exact Mass499.15
IUPAC Name(2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid
SMILESCOc1ccc(C#CC(=O)N[C@H](Cc2ccc(-c3noc(-c4ccc(C)cc4)n3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C28H22FN3O5/c1-17-3-9-20(10-4-17)27-31-26(32-37-27)22-13-7-19(15-23(22)29)16-24(28(34)35)30-25(33)14-8-18-5-11-21(36-2)12-6-18/h3-7,9-13,15,24H,16H2,1-2H3,(H,30,33)(H,34,35)/t24-/m1/s1
InChIKeyUIUUQUAXNLUSNZ-XMMPIXPASA-N
XLogP4.02
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid?
The IUPAC name of (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid (CID 58032241) is (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid?
The canonical SMILES for (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid is COc1ccc(C#CC(=O)N[C@H](Cc2ccc(-c3noc(-c4ccc(C)cc4)n3)c(F)c2)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid?
The InChIKey is UIUUQUAXNLUSNZ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H22FN3O5/c1-17-3-9-20(10-4-17)27-31-26(32-37-27)22-13-7-19(15-23(22)29)16-24(28(34)35)30-25(33)14-8-18-5-11-21(36-2)12-6-18/h3-7,9-13,15,24H,16H2,1-2H3,(H,30,33)(H,34,35)/t24-/m1/s1.
What are the key properties of (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid?
(2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid has a molecular weight of 499.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(4-methoxyphenyl)prop-2-ynoylamino]propanoic acid is sourced from PubChem (CID 58032241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).