3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid

C14H19NO4 — CID 666726

IUPAC3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid
SMILESCC(C)CCOCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-10(2)6-7-19-9-13(16)15-12-5-3-4-11(8-12)14(17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMGHDYZFVEGFLNY-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.39
Rot. Bonds7

About 3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid

3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid (PubChem CID 666726) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid
PubChem CID666726
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid
SMILESCC(C)CCOCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-10(2)6-7-19-9-13(16)15-12-5-3-4-11(8-12)14(17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMGHDYZFVEGFLNY-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid (CID 666726) is 3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid is CC(C)CCOCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid?
The InChIKey is MGHDYZFVEGFLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(2)6-7-19-9-13(16)15-12-5-3-4-11(8-12)14(17)18/h3-5,8,10H,6-7,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid?
3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylbutoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 666726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).