2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid

C20H18N2O4 — CID 22116200

IUPAC2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C20H18N2O4/c23-18-16(21-12-14-9-5-2-6-10-14)17(19(18)24)22-15(20(25)26)11-13-7-3-1-4-8-13/h1-10,15,21-22H,11-12H2,(H,25,26)
InChIKeyGTUWFULQFHTDEQ-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.00
Rot. Bonds8

About 2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid

2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid (PubChem CID 22116200) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid
PubChem CID22116200
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1c(NCc2ccccc2)c(=O)c1=O
InChIInChI=1S/C20H18N2O4/c23-18-16(21-12-14-9-5-2-6-10-14)17(19(18)24)22-15(20(25)26)11-13-7-3-1-4-8-13/h1-10,15,21-22H,11-12H2,(H,25,26)
InChIKeyGTUWFULQFHTDEQ-UHFFFAOYSA-N
XLogP2.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid
CID 18669251
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 53391728
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane
CID 145166607
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid
CID 56834363
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid (CID 22116200) is 2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1c(NCc2ccccc2)c(=O)c1=O.
What is the InChIKey of 2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid?
The InChIKey is GTUWFULQFHTDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-18-16(21-12-14-9-5-2-6-10-14)17(19(18)24)22-15(20(25)26)11-13-7-3-1-4-8-13/h1-10,15,21-22H,11-12H2,(H,25,26).
What are the key properties of 2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid?
2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid has a molecular weight of 350.37 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22116200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).