3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid

C20H23NO4 — CID 892447

IUPAC3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
SMILESCC[C@@H](C)c1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C20H23NO4/c1-4-13(2)15-8-5-6-11-18(15)25-12-19(22)21-17-10-7-9-16(14(17)3)20(23)24/h5-11,13H,4,12H2,1-3H3,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKeyOXQPIZCVNMABDR-CYBMUJFWSA-N
MW341.41 g/mol
LogP4.22
Rot. Bonds7

About 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid

3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid (PubChem CID 892447) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
PubChem CID892447
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
SMILESCC[C@@H](C)c1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C20H23NO4/c1-4-13(2)15-8-5-6-11-18(15)25-12-19(22)21-17-10-7-9-16(14(17)3)20(23)24/h5-11,13H,4,12H2,1-3H3,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKeyOXQPIZCVNMABDR-CYBMUJFWSA-N
XLogP4.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid with MolForge

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Related Compounds

2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoic acid
CID 839384
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]-5-methylbenzoic acid
CID 2914637
3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
CID 893469
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 25400217
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833563
2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 833562
2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoate
CID 6949018
2-(2-butan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 4937449
2-[2-[(2R)-butan-2-yl]phenoxy]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 938653
2-[4-[2-(2-butan-2-ylphenoxy)acetyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 18137081
2-(2-butan-2-ylphenoxy)-N-(4-fluorophenyl)acetamide
CID 2950014
2-(2-butan-2-ylphenoxy)-N-(3-propan-2-yloxyphenyl)acetamide
CID 17154653

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid (CID 892447) is 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid is CC[C@@H](C)c1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid?
The InChIKey is OXQPIZCVNMABDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-13(2)15-8-5-6-11-18(15)25-12-19(22)21-17-10-7-9-16(14(17)3)20(23)24/h5-11,13H,4,12H2,1-3H3,(H,21,22)(H,23,24)/t13-/m1/s1.
What are the key properties of 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid?
3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid has a molecular weight of 341.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 892447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).