benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C23H24N2O5 — CID 138470963

IUPACbenzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C/C=C/C(=O)C=O)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-25(14-8-13-20(27)16-26)22(28)21(15-18-9-4-2-5-10-18)24-23(29)30-17-19-11-6-3-7-12-19/h2-13,16,21H,14-15,17H2,1H3,(H,24,29)/b13-8+
InChIKeyUCTOVSJAZNBTIY-MDWZMJQESA-N
MW408.45 g/mol
LogP2.31
Rot. Bonds10

About benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 138470963) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID138470963
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namebenzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C/C=C/C(=O)C=O)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-25(14-8-13-20(27)16-26)22(28)21(15-18-9-4-2-5-10-18)24-23(29)30-17-19-11-6-3-7-12-19/h2-13,16,21H,14-15,17H2,1H3,(H,24,29)/b13-8+
InChIKeyUCTOVSJAZNBTIY-MDWZMJQESA-N
XLogP2.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74348646
benzyl N-[(2S)-1-[[carbamothioyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 162421352
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 90925413
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
CID 166177288
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
CID 57185130

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 138470963) is benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(C/C=C/C(=O)C=O)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is UCTOVSJAZNBTIY-MDWZMJQESA-N. The full InChI is InChI=1S/C23H24N2O5/c1-25(14-8-13-20(27)16-26)22(28)21(15-18-9-4-2-5-10-18)24-23(29)30-17-19-11-6-3-7-12-19/h2-13,16,21H,14-15,17H2,1H3,(H,24,29)/b13-8+.
What are the key properties of benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 408.45 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[(E)-4,5-dioxopent-2-enyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 138470963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).