3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid

C21H20N2O5 — CID 123899939

IUPAC3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
SMILESCCC(Nc1c(Nc2cccc(C(=O)O)c2OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H20N2O5/c1-3-14(12-8-5-4-6-9-12)22-16-17(19(25)18(16)24)23-15-11-7-10-13(21(26)27)20(15)28-2/h4-11,14,22-23H,3H2,1-2H3,(H,26,27)
InChIKeyOZPFCQWTGXYURS-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.30
Rot. Bonds8

About 3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid

3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid (PubChem CID 123899939) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
PubChem CID123899939
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
SMILESCCC(Nc1c(Nc2cccc(C(=O)O)c2OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H20N2O5/c1-3-14(12-8-5-4-6-9-12)22-16-17(19(25)18(16)24)23-15-11-7-10-13(21(26)27)20(15)28-2/h4-11,14,22-23H,3H2,1-2H3,(H,26,27)
InChIKeyOZPFCQWTGXYURS-UHFFFAOYSA-N
XLogP3.30
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.30
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

3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 88545381
methyl 4-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-3-methoxypyridine-2-carboxylate
CID 87563103
3-[2-methoxy-3-(1,6,6-trioxo-6λ6-thia-2,9-diazaspiro[4.5]decane-9-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 88545402
3-[[3-methoxy-2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 87563640
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate
CID 58418488
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
CID 58736690
3-amino-2-(1-phenylpropylamino)benzoic acid
CID 115934821
3-(2H-benzotriazol-4-ylamino)-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 10154712
3-[(5-amino-2-methoxy-3-pyridinyl)amino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 70833564

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid?
The IUPAC name of 3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid (CID 123899939) is 3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid is CCC(Nc1c(Nc2cccc(C(=O)O)c2OC)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid?
The InChIKey is OZPFCQWTGXYURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-14(12-8-5-4-6-9-12)22-16-17(19(25)18(16)24)23-15-11-7-10-13(21(26)27)20(15)28-2/h4-11,14,22-23H,3H2,1-2H3,(H,26,27).
What are the key properties of 3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid?
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 123899939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).