methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate

C17H22N2O4 — CID 78773339

IUPACmethyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCCC(C)C(NC(=O)C=Cc1ccc(C(=O)OC)cc1)C(N)=O
InChIInChI=1S/C17H22N2O4/c1-4-11(2)15(16(18)21)19-14(20)10-7-12-5-8-13(9-6-12)17(22)23-3/h5-11,15H,4H2,1-3H3,(H2,18,21)(H,19,20)
InChIKeyWRBNAIGNKOWBAF-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.50
Rot. Bonds7

About methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 78773339) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID78773339
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCCC(C)C(NC(=O)C=Cc1ccc(C(=O)OC)cc1)C(N)=O
InChIInChI=1S/C17H22N2O4/c1-4-11(2)15(16(18)21)19-14(20)10-7-12-5-8-13(9-6-12)17(22)23-3/h5-11,15H,4H2,1-3H3,(H2,18,21)(H,19,20)
InChIKeyWRBNAIGNKOWBAF-UHFFFAOYSA-N
XLogP1.50
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate
CID 75851002
2-[3-(2,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylpentanamide
CID 78773077
4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate
CID 140526727
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
[4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575346
methyl 4-[(E)-3-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethoxy]prop-1-enyl]benzoate
CID 8000063
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate (CID 78773339) is methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate is CCC(C)C(NC(=O)C=Cc1ccc(C(=O)OC)cc1)C(N)=O.
What is the InChIKey of methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is WRBNAIGNKOWBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-11(2)15(16(18)21)19-14(20)10-7-12-5-8-13(9-6-12)17(22)23-3/h5-11,15H,4H2,1-3H3,(H2,18,21)(H,19,20).
What are the key properties of methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 318.37 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 78773339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).