3-(5-amino-2-methylbenzoyl)oxypropanoic acid

C11H13NO4 — CID 63950145

IUPAC3-(5-amino-2-methylbenzoyl)oxypropanoic acid
SMILESCc1ccc(N)cc1C(=O)OCCC(=O)O
InChIInChI=1S/C11H13NO4/c1-7-2-3-8(12)6-9(7)11(15)16-5-4-10(13)14/h2-3,6H,4-5,12H2,1H3,(H,13,14)
InChIKeyGSCWLASIQBCMHY-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.21
Rot. Bonds4

About 3-(5-amino-2-methylbenzoyl)oxypropanoic acid

3-(5-amino-2-methylbenzoyl)oxypropanoic acid (PubChem CID 63950145) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(5-amino-2-methylbenzoyl)oxypropanoic acid.

Molecular Properties

Compound Name3-(5-amino-2-methylbenzoyl)oxypropanoic acid
PubChem CID63950145
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(5-amino-2-methylbenzoyl)oxypropanoic acid
SMILESCc1ccc(N)cc1C(=O)OCCC(=O)O
InChIInChI=1S/C11H13NO4/c1-7-2-3-8(12)6-9(7)11(15)16-5-4-10(13)14/h2-3,6H,4-5,12H2,1H3,(H,13,14)
InChIKeyGSCWLASIQBCMHY-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

2-propylsulfonylethyl 5-amino-2-methylbenzoate
CID 106728752
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
2-(oxolan-2-yl)ethyl 5-amino-2-methylbenzoate
CID 65166146
(4-iodophenyl)methyl 5-amino-2-methylbenzoate
CID 65477126
(4-methoxyphenyl)methyl 5-amino-2-methylbenzoate
CID 61310472
3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
CID 61493246
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293
(2-carbamoylphenyl)methyl 5-amino-2-methylbenzoate
CID 61322116
1-(5-amino-2-methylphenyl)-2-chloroethanone
CID 88924641
(5-methyl-3-pyridinyl)methyl 5-amino-2-methylbenzoate
CID 102878370
butyl 4-amino-2-methylbenzoate
CID 45089758

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-methylbenzoyl)oxypropanoic acid?
The IUPAC name of 3-(5-amino-2-methylbenzoyl)oxypropanoic acid (CID 63950145) is 3-(5-amino-2-methylbenzoyl)oxypropanoic acid.
What is the SMILES notation for 3-(5-amino-2-methylbenzoyl)oxypropanoic acid?
The canonical SMILES for 3-(5-amino-2-methylbenzoyl)oxypropanoic acid is Cc1ccc(N)cc1C(=O)OCCC(=O)O.
What is the InChIKey of 3-(5-amino-2-methylbenzoyl)oxypropanoic acid?
The InChIKey is GSCWLASIQBCMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-2-3-8(12)6-9(7)11(15)16-5-4-10(13)14/h2-3,6H,4-5,12H2,1H3,(H,13,14).
What are the key properties of 3-(5-amino-2-methylbenzoyl)oxypropanoic acid?
3-(5-amino-2-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-(5-amino-2-methylbenzoyl)oxypropanoic acid is sourced from PubChem (CID 63950145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).