2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid

C20H20N2O5 — CID 163938649

IUPAC2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid
SMILESCC[C@@H](NC1=C(Nc2cccc(C(=O)O)c2O)C(O)C1=O)c1ccccc1
InChIInChI=1S/C20H20N2O5/c1-2-13(11-7-4-3-5-8-11)21-15-16(19(25)18(15)24)22-14-10-6-9-12(17(14)23)20(26)27/h3-10,13,19,21-23,25H,2H2,1H3,(H,26,27)/t13-,19?/m1/s1
InChIKeyRPATXNQTCBBAGG-BSOCMFCZSA-N
MW368.39 g/mol
LogP2.40
Rot. Bonds7

About 2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid

2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid (PubChem CID 163938649) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid
PubChem CID163938649
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid
SMILESCC[C@@H](NC1=C(Nc2cccc(C(=O)O)c2O)C(O)C1=O)c1ccccc1
InChIInChI=1S/C20H20N2O5/c1-2-13(11-7-4-3-5-8-11)21-15-16(19(25)18(15)24)22-14-10-6-9-12(17(14)23)20(26)27/h3-10,13,19,21-23,25H,2H2,1H3,(H,26,27)/t13-,19?/m1/s1
InChIKeyRPATXNQTCBBAGG-BSOCMFCZSA-N
XLogP2.40
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N,N-dimethyl-3-[[4-oxo-3-[[(1S)-1-phenylpropyl]amino]spiro[bicyclo[3.1.0]hex-2-ene-6,1'-cyclopropane]-2-yl]amino]benzamide
CID 142180683
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142856752
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
3-(1-phenylpropylamino)-2-sulfobenzoic acid
CID 56614931
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
CID 58736690
4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
CID 58736438
3-amino-2-(1-phenylpropylamino)benzoic acid
CID 115934821
2-hydroxy-3-[[2-methyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]benzamide
CID 59996654
3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58736729
3-[[2-ethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N-methylbenzamide
CID 59996704

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid (CID 163938649) is 2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid is CC[C@@H](NC1=C(Nc2cccc(C(=O)O)c2O)C(O)C1=O)c1ccccc1.
What is the InChIKey of 2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid?
The InChIKey is RPATXNQTCBBAGG-BSOCMFCZSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-13(11-7-4-3-5-8-11)21-15-16(19(25)18(15)24)22-14-10-6-9-12(17(14)23)20(26)27/h3-10,13,19,21-23,25H,2H2,1H3,(H,26,27)/t13-,19?/m1/s1.
What are the key properties of 2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid?
2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.40, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid is sourced from PubChem (CID 163938649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).