[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate

C25H37NO8 — CID 58139666

IUPAC[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc1OC(=O)CCCC
InChIInChI=1S/C25H37NO8/c1-7-9-11-21(27)32-19-14-13-17(16-20(19)33-22(28)12-10-8-2)15-18(23(29)31-6)26-24(30)34-25(3,4)5/h13-14,16,18H,7-12,15H2,1-6H3,(H,26,30)
InChIKeyZIWANYINTKCKGQ-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.49
Rot. Bonds12

About [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate

[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate (PubChem CID 58139666) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate.

Molecular Properties

Compound Name[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
PubChem CID58139666
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc1OC(=O)CCCC
InChIInChI=1S/C25H37NO8/c1-7-9-11-21(27)32-19-14-13-17(16-20(19)33-22(28)12-10-8-2)15-18(23(29)31-6)26-24(30)34-25(3,4)5/h13-14,16,18H,7-12,15H2,1-6H3,(H,26,30)
InChIKeyZIWANYINTKCKGQ-UHFFFAOYSA-N
XLogP4.49
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90152346
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate
CID 46935245
methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
2-[[(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate
CID 66944848
5-butylnonan-5-yl-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]tin
CID 141038225
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654

Frequently Asked Questions

What is the IUPAC name of [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
The IUPAC name of [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate (CID 58139666) is [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate.
What is the SMILES notation for [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
The canonical SMILES for [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate is CCCCC(=O)Oc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc1OC(=O)CCCC.
What is the InChIKey of [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
The InChIKey is ZIWANYINTKCKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO8/c1-7-9-11-21(27)32-19-14-13-17(16-20(19)33-22(28)12-10-8-2)15-18(23(29)31-6)26-24(30)34-25(3,4)5/h13-14,16,18H,7-12,15H2,1-6H3,(H,26,30).
What are the key properties of [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate has a molecular weight of 479.57 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate is sourced from PubChem (CID 58139666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).