2-(2-amino-6-methylbenzoyl)oxybutanoic acid

C12H15NO4 — CID 64661796

IUPAC2-(2-amino-6-methylbenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1c(C)cccc1N)C(=O)O
InChIInChI=1S/C12H15NO4/c1-3-9(11(14)15)17-12(16)10-7(2)5-4-6-8(10)13/h4-6,9H,3,13H2,1-2H3,(H,14,15)
InChIKeyHCFRMMSBUCIEFR-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.60
Rot. Bonds4

About 2-(2-amino-6-methylbenzoyl)oxybutanoic acid

2-(2-amino-6-methylbenzoyl)oxybutanoic acid (PubChem CID 64661796) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(2-amino-6-methylbenzoyl)oxybutanoic acid.

Molecular Properties

Compound Name2-(2-amino-6-methylbenzoyl)oxybutanoic acid
PubChem CID64661796
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(2-amino-6-methylbenzoyl)oxybutanoic acid
SMILESCCC(OC(=O)c1c(C)cccc1N)C(=O)O
InChIInChI=1S/C12H15NO4/c1-3-9(11(14)15)17-12(16)10-7(2)5-4-6-8(10)13/h4-6,9H,3,13H2,1-2H3,(H,14,15)
InChIKeyHCFRMMSBUCIEFR-UHFFFAOYSA-N
XLogP1.60
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-6-methylbenzoyl)oxybutanoic 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

[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate
CID 61323252
2-propan-2-yloxyethyl 2-amino-6-methylbenzoate
CID 61308511
4-methylpentyl 2-amino-6-methylbenzoate
CID 63446716
2-(3-methylbenzoyl)oxybutanoic acid
CID 126721013
(2-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321743
(4-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321736
2-amino-N,6-dimethyl-N-pentan-3-ylbenzamide
CID 43570574
cyclopropylmethyl 2-amino-6-methylbenzoate
CID 61310985
2-(4-amino-2-chlorobenzoyl)oxybutanoic acid
CID 64662601
2-(2-amino-6-ethoxybenzoyl)oxypropanoic acid
CID 81413977
ethyl 2,6-dimethylbenzoate
CID 520807
2-(2-amino-5-methoxybenzoyl)oxybutanoic acid
CID 64663412

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-methylbenzoyl)oxybutanoic acid?
The IUPAC name of 2-(2-amino-6-methylbenzoyl)oxybutanoic acid (CID 64661796) is 2-(2-amino-6-methylbenzoyl)oxybutanoic acid.
What is the SMILES notation for 2-(2-amino-6-methylbenzoyl)oxybutanoic acid?
The canonical SMILES for 2-(2-amino-6-methylbenzoyl)oxybutanoic acid is CCC(OC(=O)c1c(C)cccc1N)C(=O)O.
What is the InChIKey of 2-(2-amino-6-methylbenzoyl)oxybutanoic acid?
The InChIKey is HCFRMMSBUCIEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-9(11(14)15)17-12(16)10-7(2)5-4-6-8(10)13/h4-6,9H,3,13H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-amino-6-methylbenzoyl)oxybutanoic acid?
2-(2-amino-6-methylbenzoyl)oxybutanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-methylbenzoyl)oxybutanoic acid is sourced from PubChem (CID 64661796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).