3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid

C20H23NO4 — CID 893469

IUPAC3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
SMILESCC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C20H23NO4/c1-4-13(2)15-8-10-16(11-9-15)25-12-19(22)21-18-7-5-6-17(14(18)3)20(23)24/h5-11,13H,4,12H2,1-3H3,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKeyADKSPVCEFKPQNP-CYBMUJFWSA-N
MW341.41 g/mol
LogP4.22
Rot. Bonds7

About 3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid

3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid (PubChem CID 893469) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
PubChem CID893469
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
SMILESCC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C20H23NO4/c1-4-13(2)15-8-10-16(11-9-15)25-12-19(22)21-18-7-5-6-17(14(18)3)20(23)24/h5-11,13H,4,12H2,1-3H3,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKeyADKSPVCEFKPQNP-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

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Related Compounds

3-[[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid
CID 892447
2-[4-[(2S)-butan-2-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 918616
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 918611
2-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 4959325
N-(2-bromophenyl)-2-[4-[(2S)-butan-2-yl]phenoxy]acetamide
CID 40666712
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
CID 40910613
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 9319624
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 7321326
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2,6-diethylphenyl)acetamide
CID 7643309
2-(4-butan-2-ylphenoxy)-N-(4-iodo-2,5-dimethylphenyl)acetamide
CID 22780659
2-(4-butan-2-ylphenoxy)-N-(2-morpholin-4-ylphenyl)acetamide
CID 2954143
3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
CID 61327665

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid (CID 893469) is 3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid is CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1.
What is the InChIKey of 3-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid?
The InChIKey is ADKSPVCEFKPQNP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-13(2)15-8-10-16(11-9-15)25-12-19(22)21-18-7-5-6-17(14(18)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-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid?
3-[[2-[4-[(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-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 893469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).