5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C22H25FN2O6 — CID 122589448

IUPAC5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1ccc(OCc2ccccc2F)nc1)C(=O)O
InChIInChI=1S/C22H25FN2O6/c1-22(2,3)31-21(29)25-17(20(27)28)9-10-18(26)14-8-11-19(24-12-14)30-13-15-6-4-5-7-16(15)23/h4-8,11-12,17H,9-10,13H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyAVMQRXRFEKNIPS-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.74
Rot. Bonds9

About 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 122589448) has the molecular formula C22H25FN2O6 and a molecular weight of 432.45 g/mol. Its IUPAC name is 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID122589448
Molecular FormulaC22H25FN2O6
Molecular Weight432.45 g/mol
Exact Mass432.17
IUPAC Name5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1ccc(OCc2ccccc2F)nc1)C(=O)O
InChIInChI=1S/C22H25FN2O6/c1-22(2,3)31-21(29)25-17(20(27)28)9-10-18(26)14-8-11-19(24-12-14)30-13-15-6-4-5-7-16(15)23/h4-8,11-12,17H,9-10,13H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyAVMQRXRFEKNIPS-UHFFFAOYSA-N
XLogP3.74
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoic acid
CID 69073693
(2R)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487610
(2R)-5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487579
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881442
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 122589448) is 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)c1ccc(OCc2ccccc2F)nc1)C(=O)O.
What is the InChIKey of 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is AVMQRXRFEKNIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O6/c1-22(2,3)31-21(29)25-17(20(27)28)9-10-18(26)14-8-11-19(24-12-14)30-13-15-6-4-5-7-16(15)23/h4-8,11-12,17H,9-10,13H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 432.45 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 122589448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).