dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate

C25H31NO4 — CID 138965164

IUPACdimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate
SMILESCOC(=O)/C=C/CCC(CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H31NO4/c1-20(22-14-8-5-9-15-22)26(19-21-12-6-4-7-13-21)23(18-25(28)30-3)16-10-11-17-24(27)29-2/h4-9,11-15,17,20,23H,10,16,18-19H2,1-3H3/b17-11+/t20-,23?/m1/s1
InChIKeyNUPCJQPHLVRQGL-QIGBDEIDSA-N
MW409.53 g/mol
LogP4.69
Rot. Bonds11

About dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate

dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate (PubChem CID 138965164) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate
PubChem CID138965164
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namedimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate
SMILESCOC(=O)/C=C/CCC(CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H31NO4/c1-20(22-14-8-5-9-15-22)26(19-21-12-6-4-7-13-21)23(18-25(28)30-3)16-10-11-17-24(27)29-2/h4-9,11-15,17,20,23H,10,16,18-19H2,1-3H3/b17-11+/t20-,23?/m1/s1
InChIKeyNUPCJQPHLVRQGL-QIGBDEIDSA-N
XLogP4.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate?
The IUPAC name of dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate (CID 138965164) is dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate.
What is the SMILES notation for dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate?
The canonical SMILES for dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate is COC(=O)/C=C/CCC(CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate?
The InChIKey is NUPCJQPHLVRQGL-QIGBDEIDSA-N. The full InChI is InChI=1S/C25H31NO4/c1-20(22-14-8-5-9-15-22)26(19-21-12-6-4-7-13-21)23(18-25(28)30-3)16-10-11-17-24(27)29-2/h4-9,11-15,17,20,23H,10,16,18-19H2,1-3H3/b17-11+/t20-,23?/m1/s1.
What are the key properties of dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate?
dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate has a molecular weight of 409.53 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate is sourced from PubChem (CID 138965164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).