2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid

C20H23NO4 — CID 119231879

IUPAC2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-14-11-16(25-13-19(23)24)9-10-17(14)21-18(22)12-20(2,3)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyWODWBXKYCUANTJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.76
Rot. Bonds7

About 2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid

2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid (PubChem CID 119231879) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid
PubChem CID119231879
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-14-11-16(25-13-19(23)24)9-10-17(14)21-18(22)12-20(2,3)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyWODWBXKYCUANTJ-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231848
3-hydroxy-N-(2-methyl-4-propoxyphenyl)-3-phenylbutanamide
CID 110024948
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
2-[4-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231680
2-[3-methyl-4-[[2-(3-propan-2-ylphenoxy)acetyl]amino]phenoxy]acetic acid
CID 119231617
2-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231516
2-anilino-N-(4-methoxy-2-methylphenyl)acetamide
CID 62871353
2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231408
2-[4-(cyclobutanecarbonylamino)-3-methylphenoxy]acetic acid
CID 119231823
2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid
CID 119231456

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid (CID 119231879) is 2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)CC(C)(C)c1ccccc1.
What is the InChIKey of 2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid?
The InChIKey is WODWBXKYCUANTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-11-16(25-13-19(23)24)9-10-17(14)21-18(22)12-20(2,3)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid?
2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid has a molecular weight of 341.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 119231879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).