4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid

C13H17NO4 — CID 43151825

IUPAC4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
SMILESCc1ccc(C(=O)N(C)CCCC(=O)O)c(O)c1
InChIInChI=1S/C13H17NO4/c1-9-5-6-10(11(15)8-9)13(18)14(2)7-3-4-12(16)17/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyFYLFZUYBRHMQFX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.64
Rot. Bonds5

About 4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid

4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid (PubChem CID 43151825) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
PubChem CID43151825
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
SMILESCc1ccc(C(=O)N(C)CCCC(=O)O)c(O)c1
InChIInChI=1S/C13H17NO4/c1-9-5-6-10(11(15)8-9)13(18)14(2)7-3-4-12(16)17/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyFYLFZUYBRHMQFX-UHFFFAOYSA-N
XLogP1.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-hydroxy-N,4-dimethylbenzamide
CID 43243493
3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
CID 60989735
N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide
CID 114242808
2-hydroxy-N-(2-hydroxyethyl)-N,5-dimethylbenzamide
CID 60652527
6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
CID 4293573
(6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
CID 135589146
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
CID 103790174
4-[methyl-(4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 110836782
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925
methyl 4-[(2-hydroxy-4-methoxybenzoyl)-methylamino]butanoate
CID 60715393
N-(3-aminopropyl)-2-hydroxy-4-methyl-N-phenylbenzamide
CID 43135936

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid (CID 43151825) is 4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid is Cc1ccc(C(=O)N(C)CCCC(=O)O)c(O)c1.
What is the InChIKey of 4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid?
The InChIKey is FYLFZUYBRHMQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-6-10(11(15)8-9)13(18)14(2)7-3-4-12(16)17/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid?
4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 43151825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).