3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C27H43NO7 — CID 121455470

About 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 121455470) has the molecular formula C27H43NO7 and a molecular weight of 493.64 g/mol. Its IUPAC name is 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 121455470
• Molecular Formula: C27H43NO7
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.30
• IUPAC Name: 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1ccc(CO[C@@H](C)[C@@H](/C=C/COCC(NC(=O)OC(C)(C)C)C(=O)O)CCC(C)C)cc1
• InChI: InChI=1S/C27H43NO7/c1-19(2)10-13-22(20(3)34-17-21-11-14-23(32-7)15-12-21)9-8-16-33-18-24(25(29)30)28-26(31)35-27(4,5)6/h8-9,11-12,14-15,19-20,22,24H,10,13,16-18H2,1-7H3,(H,28,31)(H,29,30)/b9-8+/t20-,22-,24?/m0/s1
• InChIKey: NDNOKLUACNQBCG-DETJYSDKSA-N
• XLogP: 5.20
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 121455470) is 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(CO[C@@H](C)[C@@H](/C=C/COCC(NC(=O)OC(C)(C)C)C(=O)O)CCC(C)C)cc1.

What is the InChIKey of 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is NDNOKLUACNQBCG-DETJYSDKSA-N. The full InChI is InChI=1S/C27H43NO7/c1-19(2)10-13-22(20(3)34-17-21-11-14-23(32-7)15-12-21)9-8-16-33-18-24(25(29)30)28-26(31)35-27(4,5)6/h8-9,11-12,14-15,19-20,22,24H,10,13,16-18H2,1-7H3,(H,28,31)(H,29,30)/b9-8+/t20-,22-,24?/m0/s1.

What are the key properties of 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 493.64 g/mol, XLogP of 5.20, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 121455470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).