(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid

C23H20F3N3O6 — CID 10323333

IUPAC(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C23H20F3N3O6/c24-23(25,26)19-12-20(29(28-19)16-9-5-2-6-10-16)34-14-18(30)17(11-21(31)32)27-22(33)35-13-15-7-3-1-4-8-15/h1-10,12,17H,11,13-14H2,(H,27,33)(H,31,32)/t17-/m0/s1
InChIKeyYEBZLFZHLWQLRH-KRWDZBQOSA-N
MW491.42 g/mol
LogP3.61
Rot. Bonds10

About (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid

(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (PubChem CID 10323333) has the molecular formula C23H20F3N3O6 and a molecular weight of 491.42 g/mol. Its IUPAC name is (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
PubChem CID10323333
Molecular FormulaC23H20F3N3O6
Molecular Weight491.42 g/mol
Exact Mass491.13
IUPAC Name(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C23H20F3N3O6/c24-23(25,26)19-12-20(29(28-19)16-9-5-2-6-10-16)34-14-18(30)17(11-21(31)32)27-22(33)35-13-15-7-3-1-4-8-15/h1-10,12,17H,11,13-14H2,(H,27,33)(H,31,32)/t17-/m0/s1
InChIKeyYEBZLFZHLWQLRH-KRWDZBQOSA-N
XLogP3.61
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The IUPAC name of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (CID 10323333) is (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The InChIKey is YEBZLFZHLWQLRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20F3N3O6/c24-23(25,26)19-12-20(29(28-19)16-9-5-2-6-10-16)34-14-18(30)17(11-21(31)32)27-22(33)35-13-15-7-3-1-4-8-15/h1-10,12,17H,11,13-14H2,(H,27,33)(H,31,32)/t17-/m0/s1.
What are the key properties of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid has a molecular weight of 491.42 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is sourced from PubChem (CID 10323333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).