2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate

C24H32N2O8 — CID 122597496

IUPAC2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)NCc1cccc(CNC(=O)OC(C)COC(=O)C(=C)C)c1
InChIInChI=1S/C24H32N2O8/c1-15(2)21(27)31-13-17(5)33-23(29)25-11-19-8-7-9-20(10-19)12-26-24(30)34-18(6)14-32-22(28)16(3)4/h7-10,17-18H,1,3,11-14H2,2,4-6H3,(H,25,29)(H,26,30)
InChIKeyKUQNGWYWSGFERC-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.15
Rot. Bonds12

About 2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate

2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate (PubChem CID 122597496) has the molecular formula C24H32N2O8 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
PubChem CID122597496
Molecular FormulaC24H32N2O8
Molecular Weight476.53 g/mol
Exact Mass476.22
IUPAC Name2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)NCc1cccc(CNC(=O)OC(C)COC(=O)C(=C)C)c1
InChIInChI=1S/C24H32N2O8/c1-15(2)21(27)31-13-17(5)33-23(29)25-11-19-8-7-9-20(10-19)12-26-24(30)34-18(6)14-32-22(28)16(3)4/h7-10,17-18H,1,3,11-14H2,2,4-6H3,(H,25,29)(H,26,30)
InChIKeyKUQNGWYWSGFERC-UHFFFAOYSA-N
XLogP3.15
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate (CID 122597496) is 2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)OC(=O)NCc1cccc(CNC(=O)OC(C)COC(=O)C(=C)C)c1.
What is the InChIKey of 2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
The InChIKey is KUQNGWYWSGFERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O8/c1-15(2)21(27)31-13-17(5)33-23(29)25-11-19-8-7-9-20(10-19)12-26-24(30)34-18(6)14-32-22(28)16(3)4/h7-10,17-18H,1,3,11-14H2,2,4-6H3,(H,25,29)(H,26,30).
What are the key properties of 2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate?
2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate has a molecular weight of 476.53 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 122597496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).