2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid

C15H21NO4 — CID 82826951

IUPAC2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
SMILESCCC(CC)NC(=O)COc1cccc(C(=O)O)c1C
InChIInChI=1S/C15H21NO4/c1-4-11(5-2)16-14(17)9-20-13-8-6-7-12(10(13)3)15(18)19/h6-8,11H,4-5,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYATCZHAXSSPSBM-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.38
Rot. Bonds7

About 2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid

2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid (PubChem CID 82826951) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
PubChem CID82826951
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
SMILESCCC(CC)NC(=O)COc1cccc(C(=O)O)c1C
InChIInChI=1S/C15H21NO4/c1-4-11(5-2)16-14(17)9-20-13-8-6-7-12(10(13)3)15(18)19/h6-8,11H,4-5,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYATCZHAXSSPSBM-UHFFFAOYSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[2-methyl-3-(2-methylbutanoyl)phenoxy]acetamide
CID 142517104
N-[(2R)-butan-2-yl]-2-(2,3-dimethylphenoxy)acetamide
CID 728123
4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911
2-[2-(aminomethyl)-3-fluorophenoxy]-N-pentan-3-ylacetamide
CID 61486944
2-methyl-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 107671138
2-[[2-(3-hydroxy-2-methylphenoxy)acetyl]amino]butanoic acid
CID 110837165
3-hexoxy-2-methylbenzoic acid
CID 82826739
3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid
CID 114491360
2-[2-(ethylaminomethyl)phenoxy]-N-pentan-3-ylacetamide
CID 61487053
methyl 2-amino-6-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoate
CID 107341978
2-(3-chloro-2-formylphenoxy)-N-pentan-3-ylacetamide
CID 61490026
3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
CID 892447

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The IUPAC name of 2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid (CID 82826951) is 2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid is CCC(CC)NC(=O)COc1cccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
The InChIKey is YATCZHAXSSPSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-11(5-2)16-14(17)9-20-13-8-6-7-12(10(13)3)15(18)19/h6-8,11H,4-5,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid?
2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 82826951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).