3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid

C13H17NO4 — CID 82324694

IUPAC3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)N(CCO)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-10-2-4-11(5-3-10)13(18)14(8-9-15)7-6-12(16)17/h2-5,15H,6-9H2,1H3,(H,16,17)
InChIKeyIICKPNLMVGUSEM-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.90
Rot. Bonds6

About 3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid

3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid (PubChem CID 82324694) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid
PubChem CID82324694
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(=O)N(CCO)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-10-2-4-11(5-3-10)13(18)14(8-9-15)7-6-12(16)17/h2-5,15H,6-9H2,1H3,(H,16,17)
InChIKeyIICKPNLMVGUSEM-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-[2-hydroxyethyl-(4-methoxybenzoyl)amino]propanoic acid
CID 82324969
ethane;N-(2-hydroxyethyl)-4-methyl-N-propylbenzamide
CID 176553147
3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324584
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
ethane;4-methyl-N,N-dipropylbenzamide
CID 143600655
1,1-bis(2-hydroxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874492
benzene;formaldehyde;4-methyl-N,N-dipropylbenzamide
CID 144812222
4-acetamido-N,N-bis(2-hydroxyethyl)benzamide
CID 60653074
3-[ethyl-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]amino]propanoic acid
CID 119191122
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
N,N-bis(2-hydroxyethyl)-3-methylbenzamide
CID 60653227

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid (CID 82324694) is 3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid is Cc1ccc(C(=O)N(CCO)CCC(=O)O)cc1.
What is the InChIKey of 3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid?
The InChIKey is IICKPNLMVGUSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10-2-4-11(5-3-10)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-(4-methylbenzoyl)amino]propanoic acid?
3-[2-hydroxyethyl-(4-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-(4-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 82324694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).