(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

C28H28N2O5 — CID 163055448

About (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 163055448) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 163055448
• Molecular Formula: C28H28N2O5
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.20
• IUPAC Name: (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C28H28N2O5/c1-19(2)35-23-15-13-21(14-16-23)17-24(29-26(31)22-11-7-4-8-12-22)27(32)30-25(28(33)34)18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t25-/m0/s1
• InChIKey: GYGVKNHCAWTPDX-VWLOTQADSA-N
• XLogP: 4.06
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 163055448) is (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is CC(C)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?

The InChIKey is GYGVKNHCAWTPDX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-19(2)35-23-15-13-21(14-16-23)17-24(29-26(31)22-11-7-4-8-12-22)27(32)30-25(28(33)34)18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t25-/m0/s1.

What are the key properties of (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 472.54 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163055448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).