2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid

C21H24N2O5 — CID 119231417

IUPAC2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid
SMILESCC(=O)N(CCC(=O)Nc1ccc(OCC(=O)O)cc1C)Cc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-15-12-18(28-14-21(26)27)8-9-19(15)22-20(25)10-11-23(16(2)24)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyURAVNXDORJWTMJ-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.84
Rot. Bonds9

About 2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid

2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid (PubChem CID 119231417) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid
PubChem CID119231417
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid
SMILESCC(=O)N(CCC(=O)Nc1ccc(OCC(=O)O)cc1C)Cc1ccccc1
InChIInChI=1S/C21H24N2O5/c1-15-12-18(28-14-21(26)27)8-9-19(15)22-20(25)10-11-23(16(2)24)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyURAVNXDORJWTMJ-UHFFFAOYSA-N
XLogP2.84
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(2,4-dimethylphenyl)propanamide
CID 113118806
3-[acetyl(benzyl)amino]-N-(3-methyl-4-pyridinyl)propanamide
CID 56783118
2-[4-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 119231553
3-[acetyl(benzyl)amino]-N-(2-amino-5-methoxyphenyl)propanamide;hydrochloride
CID 119420682
ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
CID 113118359
2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231587
2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231408
2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid
CID 119231879
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-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid (CID 119231417) is 2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid is CC(=O)N(CCC(=O)Nc1ccc(OCC(=O)O)cc1C)Cc1ccccc1.
What is the InChIKey of 2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid?
The InChIKey is URAVNXDORJWTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-15-12-18(28-14-21(26)27)8-9-19(15)22-20(25)10-11-23(16(2)24)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid?
2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid has a molecular weight of 384.43 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[acetyl(benzyl)amino]propanoylamino]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 119231417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).