3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid

C23H23FN4O5 — CID 90427426

IUPAC3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid
SMILESCC(OC(=O)Nc1c(F)noc1-c1ccc(NC(CC2CC2)C(=O)O)nc1)c1ccccc1
InChIInChI=1S/C23H23FN4O5/c1-13(15-5-3-2-4-6-15)32-23(31)27-19-20(33-28-21(19)24)16-9-10-18(25-12-16)26-17(22(29)30)11-14-7-8-14/h2-6,9-10,12-14,17H,7-8,11H2,1H3,(H,25,26)(H,27,31)(H,29,30)
InChIKeyANNYCLZBJUPHIO-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.85
Rot. Bonds9

About 3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid

3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid (PubChem CID 90427426) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid
PubChem CID90427426
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid
SMILESCC(OC(=O)Nc1c(F)noc1-c1ccc(NC(CC2CC2)C(=O)O)nc1)c1ccccc1
InChIInChI=1S/C23H23FN4O5/c1-13(15-5-3-2-4-6-15)32-23(31)27-19-20(33-28-21(19)24)16-9-10-18(25-12-16)26-17(22(29)30)11-14-7-8-14/h2-6,9-10,12-14,17H,7-8,11H2,1H3,(H,25,26)(H,27,31)(H,29,30)
InChIKeyANNYCLZBJUPHIO-UHFFFAOYSA-N
XLogP4.85
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid (CID 90427426) is 3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid is CC(OC(=O)Nc1c(F)noc1-c1ccc(NC(CC2CC2)C(=O)O)nc1)c1ccccc1.
What is the InChIKey of 3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is ANNYCLZBJUPHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-13(15-5-3-2-4-6-15)32-23(31)27-19-20(33-28-21(19)24)16-9-10-18(25-12-16)26-17(22(29)30)11-14-7-8-14/h2-6,9-10,12-14,17H,7-8,11H2,1H3,(H,25,26)(H,27,31)(H,29,30).
What are the key properties of 3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid?
3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 454.46 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 90427426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).