3-(2-amino-3-methylbenzoyl)oxypropanoic acid

C11H13NO4 — CID 63949943

IUPAC3-(2-amino-3-methylbenzoyl)oxypropanoic acid
SMILESCc1cccc(C(=O)OCCC(=O)O)c1N
InChIInChI=1S/C11H13NO4/c1-7-3-2-4-8(10(7)12)11(15)16-6-5-9(13)14/h2-4H,5-6,12H2,1H3,(H,13,14)
InChIKeyUUPQCIJUWUPYLN-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.21
Rot. Bonds4

About 3-(2-amino-3-methylbenzoyl)oxypropanoic acid

3-(2-amino-3-methylbenzoyl)oxypropanoic acid (PubChem CID 63949943) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(2-amino-3-methylbenzoyl)oxypropanoic acid.

Molecular Properties

Compound Name3-(2-amino-3-methylbenzoyl)oxypropanoic acid
PubChem CID63949943
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(2-amino-3-methylbenzoyl)oxypropanoic acid
SMILESCc1cccc(C(=O)OCCC(=O)O)c1N
InChIInChI=1S/C11H13NO4/c1-7-3-2-4-8(10(7)12)11(15)16-6-5-9(13)14/h2-4H,5-6,12H2,1H3,(H,13,14)
InChIKeyUUPQCIJUWUPYLN-UHFFFAOYSA-N
XLogP1.21
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
ethoxymethyl 2-amino-3-methylbenzoate
CID 65369778
3-(5-amino-2-methylbenzoyl)oxypropanoic acid
CID 63950145
bromo 2-amino-3-methylbenzoate
CID 174426723
3-(2-amino-3-methylphenyl)-3-oxopropanoic acid
CID 105446835

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-methylbenzoyl)oxypropanoic acid?
The IUPAC name of 3-(2-amino-3-methylbenzoyl)oxypropanoic acid (CID 63949943) is 3-(2-amino-3-methylbenzoyl)oxypropanoic acid.
What is the SMILES notation for 3-(2-amino-3-methylbenzoyl)oxypropanoic acid?
The canonical SMILES for 3-(2-amino-3-methylbenzoyl)oxypropanoic acid is Cc1cccc(C(=O)OCCC(=O)O)c1N.
What is the InChIKey of 3-(2-amino-3-methylbenzoyl)oxypropanoic acid?
The InChIKey is UUPQCIJUWUPYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-3-2-4-8(10(7)12)11(15)16-6-5-9(13)14/h2-4H,5-6,12H2,1H3,(H,13,14).
What are the key properties of 3-(2-amino-3-methylbenzoyl)oxypropanoic acid?
3-(2-amino-3-methylbenzoyl)oxypropanoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-methylbenzoyl)oxypropanoic acid is sourced from PubChem (CID 63949943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).