2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid

C14H19NO4 — CID 82826497

IUPAC2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
SMILESCc1c(OC(C)C(=O)NC(C)C)cccc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-8(2)15-13(16)10(4)19-12-7-5-6-11(9(12)3)14(17)18/h5-8,10H,1-4H3,(H,15,16)(H,17,18)
InChIKeyPZRJACPBFOPRAW-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.99
Rot. Bonds5

About 2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid

2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid (PubChem CID 82826497) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
PubChem CID82826497
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
SMILESCc1c(OC(C)C(=O)NC(C)C)cccc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-8(2)15-13(16)10(4)19-12-7-5-6-11(9(12)3)14(17)18/h5-8,10H,1-4H3,(H,15,16)(H,17,18)
InChIKeyPZRJACPBFOPRAW-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid (CID 82826497) is 2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid is Cc1c(OC(C)C(=O)NC(C)C)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is PZRJACPBFOPRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8(2)15-13(16)10(4)19-12-7-5-6-11(9(12)3)14(17)18/h5-8,10H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid?
2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 82826497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).