(2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid

C20H23FN2O5 — CID 69154644

IUPAC(2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](c1ncccc1F)[C@@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H23FN2O5/c1-20(2,3)28-19(26)23-16(15-14(21)10-7-11-22-15)17(18(24)25)27-12-13-8-5-4-6-9-13/h4-11,16-17H,12H2,1-3H3,(H,23,26)(H,24,25)/t16-,17+/m0/s1
InChIKeyXYHDAZGWUNDCOC-DLBZAZTESA-N
MW390.41 g/mol
LogP3.46
Rot. Bonds7

About (2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid

(2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid (PubChem CID 69154644) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is (2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid
PubChem CID69154644
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name(2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](c1ncccc1F)[C@@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H23FN2O5/c1-20(2,3)28-19(26)23-16(15-14(21)10-7-11-22-15)17(18(24)25)27-12-13-8-5-4-6-9-13/h4-11,16-17H,12H2,1-3H3,(H,23,26)(H,24,25)/t16-,17+/m0/s1
InChIKeyXYHDAZGWUNDCOC-DLBZAZTESA-N
XLogP3.46
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid?
The IUPAC name of (2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid (CID 69154644) is (2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid.
What is the SMILES notation for (2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid?
The canonical SMILES for (2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid is CC(C)(C)OC(=O)N[C@@H](c1ncccc1F)[C@@H](OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid?
The InChIKey is XYHDAZGWUNDCOC-DLBZAZTESA-N. The full InChI is InChI=1S/C20H23FN2O5/c1-20(2,3)28-19(26)23-16(15-14(21)10-7-11-22-15)17(18(24)25)27-12-13-8-5-4-6-9-13/h4-11,16-17H,12H2,1-3H3,(H,23,26)(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid?
(2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid has a molecular weight of 390.41 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoic acid is sourced from PubChem (CID 69154644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).