dibenzyl (Z)-2-aminobut-2-enedioate

C18H17NO4 — CID 138567184

IUPACdibenzyl (Z)-2-aminobut-2-enedioate
SMILESN/C(=C\C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14/h1-11H,12-13,19H2/b16-11-
InChIKeyJDSBOVKUJDJSLW-WJDWOHSUSA-N
MW311.34 g/mol
LogP2.32
Rot. Bonds6

About dibenzyl (Z)-2-aminobut-2-enedioate

dibenzyl (Z)-2-aminobut-2-enedioate (PubChem CID 138567184) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is dibenzyl (Z)-2-aminobut-2-enedioate.

Molecular Properties

Compound Namedibenzyl (Z)-2-aminobut-2-enedioate
PubChem CID138567184
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namedibenzyl (Z)-2-aminobut-2-enedioate
SMILESN/C(=C\C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14/h1-11H,12-13,19H2/b16-11-
InChIKeyJDSBOVKUJDJSLW-WJDWOHSUSA-N
XLogP2.32
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
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CID 122382750
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CID 122382753
dibenzyl 2-(2-phenylethenyl)but-2-enedioate
CID 174770174
benzyl 3-methylpent-2-enoate
CID 123956810
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
benzyl 2-chloro-2-oxoacetate
CID 11019858
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266

Frequently Asked Questions

What is the IUPAC name of dibenzyl (Z)-2-aminobut-2-enedioate?
The IUPAC name of dibenzyl (Z)-2-aminobut-2-enedioate (CID 138567184) is dibenzyl (Z)-2-aminobut-2-enedioate.
What is the SMILES notation for dibenzyl (Z)-2-aminobut-2-enedioate?
The canonical SMILES for dibenzyl (Z)-2-aminobut-2-enedioate is N/C(=C\C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (Z)-2-aminobut-2-enedioate?
The InChIKey is JDSBOVKUJDJSLW-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H17NO4/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14/h1-11H,12-13,19H2/b16-11-.
What are the key properties of dibenzyl (Z)-2-aminobut-2-enedioate?
dibenzyl (Z)-2-aminobut-2-enedioate has a molecular weight of 311.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (Z)-2-aminobut-2-enedioate is sourced from PubChem (CID 138567184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).