tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

C36H51N3O6 — CID 18039245

About tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18039245) has the molecular formula C36H51N3O6 and a molecular weight of 621.82 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18039245
• Molecular Formula: C36H51N3O6
• Molecular Weight: 621.82 g/mol
• Exact Mass: 621.38
• IUPAC Name: tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C
• InChI: InChI=1S/C36H51N3O6/c1-12-21-39(32(41)29(23(2)3)38-34(43)45-36(9,10)11)30(27-20-16-17-24(4)25(27)5)31(40)37-28(33(42)44-35(6,7)8)22-26-18-14-13-15-19-26/h12-20,23,28-30H,1,21-22H2,2-11H3,(H,37,40)(H,38,43)
• InChIKey: RVIXOSSRTSYDBR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.82
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (CID 18039245) is tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C.

What is the InChIKey of tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is RVIXOSSRTSYDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O6/c1-12-21-39(32(41)29(23(2)3)38-34(43)45-36(9,10)11)30(27-20-16-17-24(4)25(27)5)31(40)37-28(33(42)44-35(6,7)8)22-26-18-14-13-15-19-26/h12-20,23,28-30H,1,21-22H2,2-11H3,(H,37,40)(H,38,43).

What are the key properties of tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 621.82 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18039245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).