3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid

C23H22N2O5 — CID 18669251

IUPAC3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid
SMILESCCCNc1c(NC(Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C23H22N2O5/c1-2-12-24-18-19(22(28)21(18)27)25-17(23(29)30)13-14-8-10-16(11-9-14)20(26)15-6-4-3-5-7-15/h3-11,17,24-25H,2,12-13H2,1H3,(H,29,30)
InChIKeyNDLSKARXJLFEBB-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.44
Rot. Bonds10

About 3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid

3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid (PubChem CID 18669251) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid
PubChem CID18669251
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid
SMILESCCCNc1c(NC(Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C23H22N2O5/c1-2-12-24-18-19(22(28)21(18)27)25-17(23(29)30)13-14-8-10-16(11-9-14)20(26)15-6-4-3-5-7-15/h3-11,17,24-25H,2,12-13H2,1H3,(H,29,30)
InChIKeyNDLSKARXJLFEBB-UHFFFAOYSA-N
XLogP2.44
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid
CID 22116200
2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid
CID 18669338
(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid
CID 174508075
1-(4-benzoylphenyl)-4-methyl-2-(methylamino)pentan-3-one
CID 122651379
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-(propylamino)benzoyl]amino]propanoyl]amino]propanoic acid
CID 174522397
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
2-(2-benzoylanilino)-3-[4-[3-(2-butanoylanilino)propoxy]phenyl]propanoic acid
CID 69143955
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
(2S)-3-(4-ethylphenyl)-2-(2-propylhydrazinyl)propanoic acid
CID 67530887
3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
CID 18669181
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid?
The IUPAC name of 3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid (CID 18669251) is 3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid.
What is the SMILES notation for 3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid?
The canonical SMILES for 3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid is CCCNc1c(NC(Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)O)c(=O)c1=O.
What is the InChIKey of 3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid?
The InChIKey is NDLSKARXJLFEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-2-12-24-18-19(22(28)21(18)27)25-17(23(29)30)13-14-8-10-16(11-9-14)20(26)15-6-4-3-5-7-15/h3-11,17,24-25H,2,12-13H2,1H3,(H,29,30).
What are the key properties of 3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid?
3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid has a molecular weight of 406.44 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid is sourced from PubChem (CID 18669251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).