(2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid

C26H24N2O3 — CID 25014794

IUPAC(2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESCc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIInChI=1S/C26H24N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-10,12-17,24H,11,18H2,1H3,(H,29,30)/b8-7+/t24-/m0/s1
InChIKeyZDSICGBVBMSSBE-UROCCOEBSA-N
MW412.49 g/mol
LogP5.58
Rot. Bonds8

About (2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid

(2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid (PubChem CID 25014794) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid
PubChem CID25014794
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESCc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIInChI=1S/C26H24N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-10,12-17,24H,11,18H2,1H3,(H,29,30)/b8-7+/t24-/m0/s1
InChIKeyZDSICGBVBMSSBE-UROCCOEBSA-N
XLogP5.58
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The IUPAC name of (2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid (CID 25014794) is (2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid is Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1.
What is the InChIKey of (2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
The InChIKey is ZDSICGBVBMSSBE-UROCCOEBSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-10,12-17,24H,11,18H2,1H3,(H,29,30)/b8-7+/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid?
(2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 25014794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).