ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate

C29H45N3O6 — CID 18040956

About ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate (PubChem CID 18040956) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18040956
• Molecular Formula: C29H45N3O6
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.33
• IUPAC Name: ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1C
• InChI: InChI=1S/C29H45N3O6/c1-10-37-23(33)14-15-30-26(34)25(21-13-11-12-18(4)20(21)6)32(22-16-19(22)5)27(35)24(17(2)3)31-28(36)38-29(7,8)9/h11-13,17,19,22,24-25H,10,14-16H2,1-9H3,(H,30,34)(H,31,36)
• InChIKey: JUJBXHRGCNXOAP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate (CID 18040956) is ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1C.

What is the InChIKey of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate?

The InChIKey is JUJBXHRGCNXOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-10-37-23(33)14-15-30-26(34)25(21-13-11-12-18(4)20(21)6)32(22-16-19(22)5)27(35)24(17(2)3)31-28(36)38-29(7,8)9/h11-13,17,19,22,24-25H,10,14-16H2,1-9H3,(H,30,34)(H,31,36).

What are the key properties of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate has a molecular weight of 531.69 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18040956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).