dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate

C27H35NO4 — CID 138965357

IUPACdimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate
SMILESCOC(=O)/C=C/CCCCC(CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C27H35NO4/c1-22(24-16-10-7-11-17-24)28(21-23-14-8-6-9-15-23)25(20-27(30)32-3)18-12-4-5-13-19-26(29)31-2/h6-11,13-17,19,22,25H,4-5,12,18,20-21H2,1-3H3/b19-13+/t22-,25?/m1/s1
InChIKeyDJBYTVLUNRKQCQ-QJRJULCOSA-N
MW437.58 g/mol
LogP5.47
Rot. Bonds13

About dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate

dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate (PubChem CID 138965357) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate
PubChem CID138965357
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Namedimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate
SMILESCOC(=O)/C=C/CCCCC(CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C27H35NO4/c1-22(24-16-10-7-11-17-24)28(21-23-14-8-6-9-15-23)25(20-27(30)32-3)18-12-4-5-13-19-26(29)31-2/h6-11,13-17,19,22,25H,4-5,12,18,20-21H2,1-3H3/b19-13+/t22-,25?/m1/s1
InChIKeyDJBYTVLUNRKQCQ-QJRJULCOSA-N
XLogP5.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate?
The IUPAC name of dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate (CID 138965357) is dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate.
What is the SMILES notation for dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate?
The canonical SMILES for dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate is COC(=O)/C=C/CCCCC(CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate?
The InChIKey is DJBYTVLUNRKQCQ-QJRJULCOSA-N. The full InChI is InChI=1S/C27H35NO4/c1-22(24-16-10-7-11-17-24)28(21-23-14-8-6-9-15-23)25(20-27(30)32-3)18-12-4-5-13-19-26(29)31-2/h6-11,13-17,19,22,25H,4-5,12,18,20-21H2,1-3H3/b19-13+/t22-,25?/m1/s1.
What are the key properties of dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate?
dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate has a molecular weight of 437.58 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-8-[benzyl-[(1R)-1-phenylethyl]amino]dec-2-enedioate is sourced from PubChem (CID 138965357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).