2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid

C15H19NO5 — CID 59438297

IUPAC2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid
SMILESCC(C)C(=O)Nc1cc(OC(=O)C(C)C)ccc1C(=O)O
InChIInChI=1S/C15H19NO5/c1-8(2)13(17)16-12-7-10(21-15(20)9(3)4)5-6-11(12)14(18)19/h5-9H,1-4H3,(H,16,17)(H,18,19)
InChIKeyQXQJESVVYPGLQX-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.54
Rot. Bonds5

About 2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid

2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid (PubChem CID 59438297) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid
PubChem CID59438297
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid
SMILESCC(C)C(=O)Nc1cc(OC(=O)C(C)C)ccc1C(=O)O
InChIInChI=1S/C15H19NO5/c1-8(2)13(17)16-12-7-10(21-15(20)9(3)4)5-6-11(12)14(18)19/h5-9H,1-4H3,(H,16,17)(H,18,19)
InChIKeyQXQJESVVYPGLQX-UHFFFAOYSA-N
XLogP2.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid
CID 115411113
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
CID 115411602
2-[(2-amino-4-methoxybutanoyl)amino]-4-methoxybenzoic acid
CID 115411605
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
3-carboxy-4-(2-methylpropanoylamino)phenolate
CID 54678847
[5-amino-2-(2-methylpropanoylamino)phenyl] 2-methylpropanoate;hydrochloride
CID 66521928
2-[(2-amino-3-methylbutanoyl)amino]-4-fluorobenzoic acid
CID 61158299
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
CID 61158303
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid?
The IUPAC name of 2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid (CID 59438297) is 2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid.
What is the SMILES notation for 2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid?
The canonical SMILES for 2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid is CC(C)C(=O)Nc1cc(OC(=O)C(C)C)ccc1C(=O)O.
What is the InChIKey of 2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid?
The InChIKey is QXQJESVVYPGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-8(2)13(17)16-12-7-10(21-15(20)9(3)4)5-6-11(12)14(18)19/h5-9H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid?
2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid is sourced from PubChem (CID 59438297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).