(2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid

C20H25N3O5 — CID 100996272

IUPAC(2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1COC[C@H]1c1ccnn1[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H25N3O5/c1-20(2,3)28-19(26)22-13-27-12-17(22)15-9-10-21-23(15)16(18(24)25)11-14-7-5-4-6-8-14/h4-10,16-17H,11-13H2,1-3H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyYLFUREJJTKXVGV-IRXDYDNUSA-N
MW387.44 g/mol
LogP3.02
Rot. Bonds5

About (2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid

(2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid (PubChem CID 100996272) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid
PubChem CID100996272
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name(2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1COC[C@H]1c1ccnn1[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H25N3O5/c1-20(2,3)28-19(26)22-13-27-12-17(22)15-9-10-21-23(15)16(18(24)25)11-14-7-5-4-6-8-14/h4-10,16-17H,11-13H2,1-3H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyYLFUREJJTKXVGV-IRXDYDNUSA-N
XLogP3.02
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid (CID 100996272) is (2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N1COC[C@H]1c1ccnn1[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is YLFUREJJTKXVGV-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-20(2,3)28-19(26)22-13-27-12-17(22)15-9-10-21-23(15)16(18(24)25)11-14-7-5-4-6-8-14/h4-10,16-17H,11-13H2,1-3H3,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid?
(2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 387.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]pyrazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 100996272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).