dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate

C26H33NO4 — CID 138967090

IUPACdimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate
SMILESCOC(=O)/C=C/CCCC(CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-21(23-15-9-5-10-16-23)27(20-22-13-7-4-8-14-22)24(19-26(29)31-3)17-11-6-12-18-25(28)30-2/h4-5,7-10,12-16,18,21,24H,6,11,17,19-20H2,1-3H3/b18-12+/t21-,24?/m1/s1
InChIKeyYRZYMARVXHQMSY-BTAYZIOUSA-N
MW423.55 g/mol
LogP5.08
Rot. Bonds12

About dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate

dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate (PubChem CID 138967090) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate
PubChem CID138967090
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Namedimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate
SMILESCOC(=O)/C=C/CCCC(CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-21(23-15-9-5-10-16-23)27(20-22-13-7-4-8-14-22)24(19-26(29)31-3)17-11-6-12-18-25(28)30-2/h4-5,7-10,12-16,18,21,24H,6,11,17,19-20H2,1-3H3/b18-12+/t21-,24?/m1/s1
InChIKeyYRZYMARVXHQMSY-BTAYZIOUSA-N
XLogP5.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.08
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)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate?
The IUPAC name of dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate (CID 138967090) is dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate.
What is the SMILES notation for dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate?
The canonical SMILES for dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate is COC(=O)/C=C/CCCC(CC(=O)OC)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate?
The InChIKey is YRZYMARVXHQMSY-BTAYZIOUSA-N. The full InChI is InChI=1S/C26H33NO4/c1-21(23-15-9-5-10-16-23)27(20-22-13-7-4-8-14-22)24(19-26(29)31-3)17-11-6-12-18-25(28)30-2/h4-5,7-10,12-16,18,21,24H,6,11,17,19-20H2,1-3H3/b18-12+/t21-,24?/m1/s1.
What are the key properties of dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate?
dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate has a molecular weight of 423.55 g/mol, XLogP of 5.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-7-[benzyl-[(1R)-1-phenylethyl]amino]non-2-enedioate is sourced from PubChem (CID 138967090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).