methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate

C30H43NO5 — CID 70493961

About methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate

methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate (PubChem CID 70493961) has the molecular formula C30H43NO5 and a molecular weight of 497.68 g/mol. Its IUPAC name is methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate
• PubChem CID: 70493961
• Molecular Formula: C30H43NO5
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.31
• IUPAC Name: methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
• InChI: InChI=1S/C30H43NO5/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)18-29(34)31-26(30(35)36-6)19-25-16-17-27(32)28(33)20-25/h10,12,14,16-18,20,26,32-33H,7-9,11,13,15,19H2,1-6H3,(H,31,34)/t26-/m0/s1
• InChIKey: HZWBQHLBXHETNL-SANMLTNESA-N
• XLogP: 6.44
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate?

The IUPAC name of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate (CID 70493961) is methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate.

What is the SMILES notation for methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate?

The canonical SMILES for methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C.

What is the InChIKey of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate?

The InChIKey is HZWBQHLBXHETNL-SANMLTNESA-N. The full InChI is InChI=1S/C30H43NO5/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)18-29(34)31-26(30(35)36-6)19-25-16-17-27(32)28(33)20-25/h10,12,14,16-18,20,26,32-33H,7-9,11,13,15,19H2,1-6H3,(H,31,34)/t26-/m0/s1.

What are the key properties of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate?

methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate has a molecular weight of 497.68 g/mol, XLogP of 6.44, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate is sourced from PubChem (CID 70493961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).