tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate

C31H43NO7 — CID 131723246

About tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate

tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate (PubChem CID 131723246) has the molecular formula C31H43NO7 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate
• PubChem CID: 131723246
• Molecular Formula: C31H43NO7
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.30
• IUPAC Name: tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate
• SMILES: CCOC(=C=O)CCOc1ccc(C[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H43NO7/c1-5-36-26(19-33)10-11-37-25-8-6-21(7-9-25)15-27(28(34)39-30(2,3)4)32-29(35)38-20-31-16-22-12-23(17-31)14-24(13-22)18-31/h6-9,22-24,27H,5,10-18,20H2,1-4H3,(H,32,35)/t22?,23?,24?,27-,31?/m0/s1
• InChIKey: IIIUCXJVNAGWGK-PKIBYJIPSA-N
• XLogP: 5.40
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate (CID 131723246) is tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate is CCOC(=C=O)CCOc1ccc(C[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate?

The InChIKey is IIIUCXJVNAGWGK-PKIBYJIPSA-N. The full InChI is InChI=1S/C31H43NO7/c1-5-36-26(19-33)10-11-37-25-8-6-21(7-9-25)15-27(28(34)39-30(2,3)4)32-29(35)38-20-31-16-22-12-23(17-31)14-24(13-22)18-31/h6-9,22-24,27H,5,10-18,20H2,1-4H3,(H,32,35)/t22?,23?,24?,27-,31?/m0/s1.

What are the key properties of tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate?

tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate has a molecular weight of 541.69 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-(3-ethoxy-4-oxobut-3-enoxy)phenyl]propanoate is sourced from PubChem (CID 131723246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).