methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate

C23H33NO6 — CID 58242036

IUPACmethyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO6/c1-22(2,3)29-20(26)24(21(27)30-23(4,5)6)16-10-13-17-11-8-9-12-18(17)14-15-19(25)28-7/h8-9,11-12,14-15H,10,13,16H2,1-7H3/b15-14+
InChIKeyQILSZSACWRAYHE-CCEZHUSRSA-N
MW419.52 g/mol
LogP4.98
Rot. Bonds6

About methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate

methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate (PubChem CID 58242036) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate
PubChem CID58242036
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Namemethyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO6/c1-22(2,3)29-20(26)24(21(27)30-23(4,5)6)16-10-13-17-11-8-9-12-18(17)14-15-19(25)28-7/h8-9,11-12,14-15H,10,13,16H2,1-7H3/b15-14+
InChIKeyQILSZSACWRAYHE-CCEZHUSRSA-N
XLogP4.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate (CID 58242036) is methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate?
The InChIKey is QILSZSACWRAYHE-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H33NO6/c1-22(2,3)29-20(26)24(21(27)30-23(4,5)6)16-10-13-17-11-8-9-12-18(17)14-15-19(25)28-7/h8-9,11-12,14-15H,10,13,16H2,1-7H3/b15-14+.
What are the key properties of methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate?
methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate has a molecular weight of 419.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58242036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).