2-[4-(butanoylamino)-3-methylphenoxy]acetic acid

C13H17NO4 — CID 119231512

IUPAC2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
SMILESCCCC(=O)Nc1ccc(OCC(=O)O)cc1C
InChIInChI=1S/C13H17NO4/c1-3-4-12(15)14-11-6-5-10(7-9(11)2)18-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySBEJLXHSHADXBF-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.20
Rot. Bonds6

About 2-[4-(butanoylamino)-3-methylphenoxy]acetic acid

2-[4-(butanoylamino)-3-methylphenoxy]acetic acid (PubChem CID 119231512) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[4-(butanoylamino)-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
PubChem CID119231512
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
SMILESCCCC(=O)Nc1ccc(OCC(=O)O)cc1C
InChIInChI=1S/C13H17NO4/c1-3-4-12(15)14-11-6-5-10(7-9(11)2)18-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySBEJLXHSHADXBF-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 119231553
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102
2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid
CID 119231891
2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 120687330
2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid
CID 119231456
3-chloro-N-(4-ethoxy-2-methylphenyl)propanamide
CID 60933888
2-[4-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-3-methylphenoxy]acetic acid
CID 120524790
2-[4-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231680
2-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231516
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231412
2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
CID 119231845

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butanoylamino)-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-(butanoylamino)-3-methylphenoxy]acetic acid (CID 119231512) is 2-[4-(butanoylamino)-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(butanoylamino)-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(butanoylamino)-3-methylphenoxy]acetic acid is CCCC(=O)Nc1ccc(OCC(=O)O)cc1C.
What is the InChIKey of 2-[4-(butanoylamino)-3-methylphenoxy]acetic acid?
The InChIKey is SBEJLXHSHADXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-4-12(15)14-11-6-5-10(7-9(11)2)18-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(butanoylamino)-3-methylphenoxy]acetic acid?
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butanoylamino)-3-methylphenoxy]acetic acid is sourced from PubChem (CID 119231512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).