3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid

C19H18N2O5 — CID 58736525

IUPAC3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)O)c2)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C19H18N2O5/c1-3-13(14-8-7-10(2)26-14)21-16-15(17(22)18(16)23)20-12-6-4-5-11(9-12)19(24)25/h4-9,13,20-21H,3H2,1-2H3,(H,24,25)/t13-/m1/s1
InChIKeyZGACDCZCCCCBMH-CYBMUJFWSA-N
MW354.36 g/mol
LogP3.19
Rot. Bonds7

About 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid

3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid (PubChem CID 58736525) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid
PubChem CID58736525
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)O)c2)c(=O)c1=O)c1ccc(C)o1
InChIInChI=1S/C19H18N2O5/c1-3-13(14-8-7-10(2)26-14)21-16-15(17(22)18(16)23)20-12-6-4-5-11(9-12)19(24)25/h4-9,13,20-21H,3H2,1-2H3,(H,24,25)/t13-/m1/s1
InChIKeyZGACDCZCCCCBMH-CYBMUJFWSA-N
XLogP3.19
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid with MolForge

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Related Compounds

2-[7-chloro-4-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-5-methoxybenzoic acid
CID 129150770
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 158235330
3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 11855419
N,N-dimethyl-3-[[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 163530284
3-[(5-fluoro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 129137882
3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193366
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
CID 43238245
3-(2,6-dichloroanilino)benzoic acid
CID 56930861
3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523742
3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid
CID 1267744
3-(2-cyano-6-methylanilino)benzoic acid
CID 107106027
3-(2-bromobutanoylamino)benzoic acid
CID 62854835

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid (CID 58736525) is 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid is CC[C@@H](Nc1c(Nc2cccc(C(=O)O)c2)c(=O)c1=O)c1ccc(C)o1.
What is the InChIKey of 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid?
The InChIKey is ZGACDCZCCCCBMH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-3-13(14-8-7-10(2)26-14)21-16-15(17(22)18(16)23)20-12-6-4-5-11(9-12)19(24)25/h4-9,13,20-21H,3H2,1-2H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid?
3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid has a molecular weight of 354.36 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoic acid is sourced from PubChem (CID 58736525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).