3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid

C13H15NO5 — CID 70816908

IUPAC3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid
SMILESCC(=O)OCC(C(=O)O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C13H15NO5/c1-9(15)19-8-11(13(17)18)14(2)12(16)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,17,18)
InChIKeyHUHYGJJXUYGXDF-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.77
Rot. Bonds5

About 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid

3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid (PubChem CID 70816908) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid
PubChem CID70816908
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Name3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid
SMILESCC(=O)OCC(C(=O)O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C13H15NO5/c1-9(15)19-8-11(13(17)18)14(2)12(16)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,17,18)
InChIKeyHUHYGJJXUYGXDF-UHFFFAOYSA-N
XLogP0.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[benzoyl(methyl)amino]pentanedioic acid
CID 174836682
2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid
CID 102571645
[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate
CID 59656760
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
N-methyl-N-(1-oxo-1-phenylpropan-2-yl)benzamide
CID 11119051
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
(3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride
CID 87566097
N-(2-amino-3-methoxypropyl)-N-methylbenzamide
CID 63753648
(3S)-3-[benzoyl(methyl)amino]butanoic acid
CID 98014257
CID 19990303
CID 19990303
N-(2-aminoethyl)-N-methylbenzamide
CID 28707416
N-[hydroxy(phenyl)methyl]-N-methylbenzamide
CID 134892565

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid?
The IUPAC name of 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid (CID 70816908) is 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid is CC(=O)OCC(C(=O)O)N(C)C(=O)c1ccccc1.
What is the InChIKey of 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid?
The InChIKey is HUHYGJJXUYGXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-9(15)19-8-11(13(17)18)14(2)12(16)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid?
3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-[benzoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 70816908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).