benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C35H37NO5 — CID 11843871

About benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11843871) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 11843871
• Molecular Formula: C35H37NO5
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.27
• IUPAC Name: benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: Cc1ccccc1-c1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H37NO5/c1-25-13-11-12-18-29(25)30-21-28(19-20-32(30)39-23-26-14-7-5-8-15-26)22-31(36-34(38)41-35(2,3)4)33(37)40-24-27-16-9-6-10-17-27/h5-21,31H,22-24H2,1-4H3,(H,36,38)/t31-/m0/s1
• InChIKey: BQQLMXHHVHKJPF-HKBQPEDESA-N
• XLogP: 7.42
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11843871) is benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccccc1-c1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)ccc1OCc1ccccc1.

What is the InChIKey of benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is BQQLMXHHVHKJPF-HKBQPEDESA-N. The full InChI is InChI=1S/C35H37NO5/c1-25-13-11-12-18-29(25)30-21-28(19-20-32(30)39-23-26-14-7-5-8-15-26)22-31(36-34(38)41-35(2,3)4)33(37)40-24-27-16-9-6-10-17-27/h5-21,31H,22-24H2,1-4H3,(H,36,38)/t31-/m0/s1.

What are the key properties of benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 551.68 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11843871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).