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

C21H24N2O5 — CID 119224806

IUPAC2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid
SMILESCc1cc(C(=O)Nc2cccc(OCC(=O)O)c2)ccc1NC(=O)CC(C)C
InChIInChI=1S/C21H24N2O5/c1-13(2)9-19(24)23-18-8-7-15(10-14(18)3)21(27)22-16-5-4-6-17(11-16)28-12-20(25)26/h4-8,10-11,13H,9,12H2,1-3H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyOLCQBOZXYSSIIE-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.70
Rot. Bonds8

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

2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid (PubChem CID 119224806) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid
PubChem CID119224806
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid
SMILESCc1cc(C(=O)Nc2cccc(OCC(=O)O)c2)ccc1NC(=O)CC(C)C
InChIInChI=1S/C21H24N2O5/c1-13(2)9-19(24)23-18-8-7-15(10-14(18)3)21(27)22-16-5-4-6-17(11-16)28-12-20(25)26/h4-8,10-11,13H,9,12H2,1-3H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyOLCQBOZXYSSIIE-UHFFFAOYSA-N
XLogP3.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
N-[3-[2-(2-methylanilino)-2-oxoethoxy]phenyl]benzamide
CID 18870161
N-(3-ethoxyphenyl)-3-methyl-4-(methylamino)benzamide
CID 63213981
2-[3-methyl-4-[[2-(3-propan-2-ylphenoxy)acetyl]amino]phenoxy]acetic acid
CID 119231617
2-[3-[(3-aminobenzoyl)amino]phenoxy]acetic acid
CID 63772021
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
2-[3-[(3-chlorobenzoyl)amino]phenoxy]acetic acid
CID 61058711
2-[3-[[2-(4-methylpentanoylamino)acetyl]amino]phenoxy]acetic acid
CID 119224874
4-[[2-(3-fluorophenoxy)acetyl]amino]-3-methyl-N-(2-methylpropyl)benzamide
CID 49340250
2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid
CID 119183031
N-[3-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethoxy]phenyl]benzamide
CID 78883848
2-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]acetic acid
CID 17297148

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid (CID 119224806) is 2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid is Cc1cc(C(=O)Nc2cccc(OCC(=O)O)c2)ccc1NC(=O)CC(C)C.
What is the InChIKey of 2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid?
The InChIKey is OLCQBOZXYSSIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13(2)9-19(24)23-18-8-7-15(10-14(18)3)21(27)22-16-5-4-6-17(11-16)28-12-20(25)26/h4-8,10-11,13H,9,12H2,1-3H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid?
2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid has a molecular weight of 384.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 119224806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).