(E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol

C30H41NO6 — CID 158108300

About (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol

(E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol (PubChem CID 158108300) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
• PubChem CID: 158108300
• Molecular Formula: C30H41NO6
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.29
• IUPAC Name: (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
• SMILES: Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@@H](c2ccccc2C)C2CC2)cc1C.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C26H37NO2.C4H4O4/c1-18-10-11-21(14-20(18)3)15-26(4,5)27-16-23(28)17-29-25(22-12-13-22)24-9-7-6-8-19(24)2;5-3(6)1-2-4(7)8/h6-11,14,22-23,25,27-28H,12-13,15-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-,25-;/m1./s1
• InChIKey: BWTUQVVMDVFXJS-IGSKNVMDSA-N
• XLogP: 4.76
• TPSA: 116.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?

The IUPAC name of (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol (CID 158108300) is (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol.

What is the SMILES notation for (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?

The canonical SMILES for (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol is Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@@H](c2ccccc2C)C2CC2)cc1C.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?

The InChIKey is BWTUQVVMDVFXJS-IGSKNVMDSA-N. The full InChI is InChI=1S/C26H37NO2.C4H4O4/c1-18-10-11-21(14-20(18)3)15-26(4,5)27-16-23(28)17-29-25(22-12-13-22)24-9-7-6-8-19(24)2;5-3(6)1-2-4(7)8/h6-11,14,22-23,25,27-28H,12-13,15-17H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-,25-;/m1./s1.

What are the key properties of (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?

(E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol has a molecular weight of 511.66 g/mol, XLogP of 4.76, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol is sourced from PubChem (CID 158108300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).