benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C29H31N3O4 — CID 69246954

About benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 69246954) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 69246954
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: Cc1ccc(-n2c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H31N3O4/c1-20-14-16-22(17-15-20)32-25-13-9-8-12-23(25)30-26(32)18-24(31-28(34)36-29(2,3)4)27(33)35-19-21-10-6-5-7-11-21/h5-17,24H,18-19H2,1-4H3,(H,31,34)/t24-/m0/s1
• InChIKey: JBUWAFUHYKFJQX-DEOSSOPVSA-N
• XLogP: 5.51
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 69246954) is benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(-n2c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)nc3ccccc32)cc1.

What is the InChIKey of benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is JBUWAFUHYKFJQX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20-14-16-22(17-15-20)32-25-13-9-8-12-23(25)30-26(32)18-24(31-28(34)36-29(2,3)4)27(33)35-19-21-10-6-5-7-11-21/h5-17,24H,18-19H2,1-4H3,(H,31,34)/t24-/m0/s1.

What are the key properties of benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 485.58 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 69246954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).