2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid

C16H24N2O5 — CID 16958177

IUPAC2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid
SMILESCCC(NCC(O)COc1ccc(N(C)C(C)=O)cc1)C(=O)O
InChIInChI=1S/C16H24N2O5/c1-4-15(16(21)22)17-9-13(20)10-23-14-7-5-12(6-8-14)18(3)11(2)19/h5-8,13,15,17,20H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyGHIHXUIYQZCLDY-UHFFFAOYSA-N
MW324.38 g/mol
LogP0.86
Rot. Bonds9

About 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid

2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid (PubChem CID 16958177) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid
PubChem CID16958177
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid
SMILESCCC(NCC(O)COc1ccc(N(C)C(C)=O)cc1)C(=O)O
InChIInChI=1S/C16H24N2O5/c1-4-15(16(21)22)17-9-13(20)10-23-14-7-5-12(6-8-14)18(3)11(2)19/h5-8,13,15,17,20H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyGHIHXUIYQZCLDY-UHFFFAOYSA-N
XLogP0.86
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid?
The IUPAC name of 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid (CID 16958177) is 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid.
What is the SMILES notation for 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid?
The canonical SMILES for 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid is CCC(NCC(O)COc1ccc(N(C)C(C)=O)cc1)C(=O)O.
What is the InChIKey of 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid?
The InChIKey is GHIHXUIYQZCLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-4-15(16(21)22)17-9-13(20)10-23-14-7-5-12(6-8-14)18(3)11(2)19/h5-8,13,15,17,20H,4,9-10H2,1-3H3,(H,21,22).
What are the key properties of 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid?
2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid has a molecular weight of 324.38 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[acetyl(methyl)amino]phenoxy]-2-hydroxypropyl]amino]butanoic acid is sourced from PubChem (CID 16958177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).