3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid

C11H13NO4 — CID 82827188

IUPAC3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid
SMILESCc1c(O)cccc1C(=O)NCCC(=O)O
InChIInChI=1S/C11H13NO4/c1-7-8(3-2-4-9(7)13)11(16)12-6-5-10(14)15/h2-4,13H,5-6H2,1H3,(H,12,16)(H,14,15)
InChIKeyWIRCWUJITSKUPN-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.91
Rot. Bonds4

About 3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid

3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid (PubChem CID 82827188) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid
PubChem CID82827188
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid
SMILESCc1c(O)cccc1C(=O)NCCC(=O)O
InChIInChI=1S/C11H13NO4/c1-7-8(3-2-4-9(7)13)11(16)12-6-5-10(14)15/h2-4,13H,5-6H2,1H3,(H,12,16)(H,14,15)
InChIKeyWIRCWUJITSKUPN-UHFFFAOYSA-N
XLogP0.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
5-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82826570
N-(3-bromopropyl)-3-hydroxy-2-methylbenzamide
CID 82830177
N-(3,3-dimethylbutyl)-3-hydroxy-2-methylbenzamide
CID 115868349
N-[3-(ethylamino)propyl]-3-hydroxy-2-methylbenzamide
CID 82829925
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633
3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzamide
CID 82829209
3-hydroxy-N-(3-hydroxypentyl)-2-methylbenzamide
CID 113342931
3-hydroxy-2-methyl-N-(2-pyridin-4-ylethyl)benzamide
CID 82829166
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
3-[(2-methoxybenzoyl)amino]propanoic acid
CID 67981005
2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid
CID 82826947

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid (CID 82827188) is 3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid is Cc1c(O)cccc1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid?
The InChIKey is WIRCWUJITSKUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-8(3-2-4-9(7)13)11(16)12-6-5-10(14)15/h2-4,13H,5-6H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid?
3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 82827188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).