methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H39NO8 — CID 71612816

IUPACmethyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOc1ccc(/C=C/C=C/C[C@@H]2OC(C)(C)O[C@H]2[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)OC)cc1
InChIInChI=1S/C27H39NO8/c1-8-33-19-16-14-18(15-17-19)12-10-9-11-13-20-23(35-27(5,6)34-20)21(22(29)24(30)32-7)28-25(31)36-26(2,3)4/h9-12,14-17,20-23,29H,8,13H2,1-7H3,(H,28,31)/b11-9+,12-10+/t20-,21-,22-,23+/m0/s1
InChIKeyDTNCBTRHYDAJPD-XSRGUDCASA-N
MW505.61 g/mol
LogP3.99
Rot. Bonds10

About methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 71612816) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID71612816
Molecular FormulaC27H39NO8
Molecular Weight505.61 g/mol
Exact Mass505.27
IUPAC Namemethyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOc1ccc(/C=C/C=C/C[C@@H]2OC(C)(C)O[C@H]2[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)OC)cc1
InChIInChI=1S/C27H39NO8/c1-8-33-19-16-14-18(15-17-19)12-10-9-11-13-20-23(35-27(5,6)34-20)21(22(29)24(30)32-7)28-25(31)36-26(2,3)4/h9-12,14-17,20-23,29H,8,13H2,1-7H3,(H,28,31)/b11-9+,12-10+/t20-,21-,22-,23+/m0/s1
InChIKeyDTNCBTRHYDAJPD-XSRGUDCASA-N
XLogP3.99
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 71612816) is methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOc1ccc(/C=C/C=C/C[C@@H]2OC(C)(C)O[C@H]2[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)OC)cc1.
What is the InChIKey of methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DTNCBTRHYDAJPD-XSRGUDCASA-N. The full InChI is InChI=1S/C27H39NO8/c1-8-33-19-16-14-18(15-17-19)12-10-9-11-13-20-23(35-27(5,6)34-20)21(22(29)24(30)32-7)28-25(31)36-26(2,3)4/h9-12,14-17,20-23,29H,8,13H2,1-7H3,(H,28,31)/b11-9+,12-10+/t20-,21-,22-,23+/m0/s1.
What are the key properties of methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 505.61 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(4S,5S)-5-[(2E,4E)-5-(4-ethoxyphenyl)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 71612816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).