4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid

C15H19NO6 — CID 141045738

IUPAC4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid
SMILESCOC(=O)[C@@H](Nc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO6/c1-15(2,3)22-14(20)11(13(19)21-4)16-10-7-5-9(6-8-10)12(17)18/h5-8,11,16H,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyUVEVTCRVYAYECI-LLVKDONJSA-N
MW309.32 g/mol
LogP1.68
Rot. Bonds5

About 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid

4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid (PubChem CID 141045738) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid
PubChem CID141045738
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid
SMILESCOC(=O)[C@@H](Nc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO6/c1-15(2,3)22-14(20)11(13(19)21-4)16-10-7-5-9(6-8-10)12(17)18/h5-8,11,16H,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyUVEVTCRVYAYECI-LLVKDONJSA-N
XLogP1.68
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-2-ylethyl]amino]benzoic acid
CID 69333324
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494
4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 56977908
methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid
CID 174607770
4-(1-aminopropan-2-ylamino)benzoic acid
CID 103387752
4-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 65332857
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
4-(methoxyamino)benzoic acid
CID 58668568
4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride
CID 69204508
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate
CID 57287091

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid (CID 141045738) is 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid is COC(=O)[C@@H](Nc1ccc(C(=O)O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid?
The InChIKey is UVEVTCRVYAYECI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19NO6/c1-15(2,3)22-14(20)11(13(19)21-4)16-10-7-5-9(6-8-10)12(17)18/h5-8,11,16H,1-4H3,(H,17,18)/t11-/m1/s1.
What are the key properties of 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid?
4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid has a molecular weight of 309.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid is sourced from PubChem (CID 141045738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).