3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid

C16H21NO6 — CID 166991014

IUPAC3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid
SMILESCOC(C(=O)NC(C)C)C(OC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-9(2)17-14(18)12(22-4)13(15(19)20)23-16(21)11-7-5-10(3)6-8-11/h5-9,12-13H,1-4H3,(H,17,18)(H,19,20)
InChIKeyRIZSHLPEENBCIZ-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.14
Rot. Bonds7

About 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid

3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid (PubChem CID 166991014) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid
PubChem CID166991014
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid
SMILESCOC(C(=O)NC(C)C)C(OC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-9(2)17-14(18)12(22-4)13(15(19)20)23-16(21)11-7-5-10(3)6-8-11/h5-9,12-13H,1-4H3,(H,17,18)(H,19,20)
InChIKeyRIZSHLPEENBCIZ-UHFFFAOYSA-N
XLogP1.14
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)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 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid?
The IUPAC name of 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid (CID 166991014) is 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid is COC(C(=O)NC(C)C)C(OC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid?
The InChIKey is RIZSHLPEENBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-9(2)17-14(18)12(22-4)13(15(19)20)23-16(21)11-7-5-10(3)6-8-11/h5-9,12-13H,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid?
3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 166991014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).