methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate

C30H39N3O6 — CID 18213839

About methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate

methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate (PubChem CID 18213839) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate
• PubChem CID: 18213839
• Molecular Formula: C30H39N3O6
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.28
• IUPAC Name: methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate
• SMILES: C=CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
• InChI: InChI=1S/C30H39N3O6/c1-8-17-33(26(27(35)31-19-25(34)38-7)23-16-12-13-20(2)21(23)3)28(36)24(18-22-14-10-9-11-15-22)32-29(37)39-30(4,5)6/h8-16,24,26H,1,17-19H2,2-7H3,(H,31,35)(H,32,37)
• InChIKey: NEEZRKFFIGZSAN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.78
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 methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate (CID 18213839) is methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate.

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

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

What is the InChIKey of methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate?

The InChIKey is NEEZRKFFIGZSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-8-17-33(26(27(35)31-19-25(34)38-7)23-16-12-13-20(2)21(23)3)28(36)24(18-22-14-10-9-11-15-22)32-29(37)39-30(4,5)6/h8-16,24,26H,1,17-19H2,2-7H3,(H,31,35)(H,32,37).

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

methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate has a molecular weight of 537.66 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate is sourced from PubChem (CID 18213839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).