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

C13H17NO4 — CID 82324584

IUPAC3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid
SMILESCc1ccccc1C(=O)N(CCO)CCC(=O)O
InChIInChI=1S/C13H17NO4/c1-10-4-2-3-5-11(10)13(18)14(8-9-15)7-6-12(16)17/h2-5,15H,6-9H2,1H3,(H,16,17)
InChIKeyJCULILTZTBBIJE-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.90
Rot. Bonds6

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

3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid (PubChem CID 82324584) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid
PubChem CID82324584
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid
SMILESCc1ccccc1C(=O)N(CCO)CCC(=O)O
InChIInChI=1S/C13H17NO4/c1-10-4-2-3-5-11(10)13(18)14(8-9-15)7-6-12(16)17/h2-5,15H,6-9H2,1H3,(H,16,17)
InChIKeyJCULILTZTBBIJE-UHFFFAOYSA-N
XLogP0.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324586
3-[(2-chlorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
CID 82325307
N-(2-hydroxyethyl)-2-methyl-N-(2-phenylethyl)benzamide
CID 111122128
3-[(2-fluorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
CID 82324750
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 113339830
N,N-bis(2-hydroxyethyl)-2,3-dimethylbenzamide
CID 60653153
3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid
CID 82324694
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
CID 82325321
2-[2-carboxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324587
2-methyl-N,N-dipentylbenzamide
CID 4576290
3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid
CID 82324752

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid (CID 82324584) is 3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid is Cc1ccccc1C(=O)N(CCO)CCC(=O)O.
What is the InChIKey of 3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid?
The InChIKey is JCULILTZTBBIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10-4-2-3-5-11(10)13(18)14(8-9-15)7-6-12(16)17/h2-5,15H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid?
3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 82324584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).