(E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid

C28H29NO3 — CID 170766314

IUPAC(E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid
SMILESCC[C@@H](NC(=O)c1cc(/C=C/C(=O)O)cc(-c2ccc(C(C)C)cc2)c1)c1ccccc1
InChIInChI=1S/C28H29NO3/c1-4-26(23-8-6-5-7-9-23)29-28(32)25-17-20(10-15-27(30)31)16-24(18-25)22-13-11-21(12-14-22)19(2)3/h5-19,26H,4H2,1-3H3,(H,29,32)(H,30,31)/b15-10+/t26-/m1/s1
InChIKeyZIORHJGAHSLJSR-MPUSPQBPSA-N
MW427.54 g/mol
LogP6.46
Rot. Bonds8

About (E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid

(E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid (PubChem CID 170766314) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid
PubChem CID170766314
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid
SMILESCC[C@@H](NC(=O)c1cc(/C=C/C(=O)O)cc(-c2ccc(C(C)C)cc2)c1)c1ccccc1
InChIInChI=1S/C28H29NO3/c1-4-26(23-8-6-5-7-9-23)29-28(32)25-17-20(10-15-27(30)31)16-24(18-25)22-13-11-21(12-14-22)19(2)3/h5-19,26H,4H2,1-3H3,(H,29,32)(H,30,31)/b15-10+/t26-/m1/s1
InChIKeyZIORHJGAHSLJSR-MPUSPQBPSA-N
XLogP6.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid (CID 170766314) is (E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid is CC[C@@H](NC(=O)c1cc(/C=C/C(=O)O)cc(-c2ccc(C(C)C)cc2)c1)c1ccccc1.
What is the InChIKey of (E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid?
The InChIKey is ZIORHJGAHSLJSR-MPUSPQBPSA-N. The full InChI is InChI=1S/C28H29NO3/c1-4-26(23-8-6-5-7-9-23)29-28(32)25-17-20(10-15-27(30)31)16-24(18-25)22-13-11-21(12-14-22)19(2)3/h5-19,26H,4H2,1-3H3,(H,29,32)(H,30,31)/b15-10+/t26-/m1/s1.
What are the key properties of (E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid has a molecular weight of 427.54 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[(1R)-1-phenylpropyl]carbamoyl]-5-(4-propan-2-ylphenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170766314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).