2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid

C15H21NO4 — CID 82826947

IUPAC2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1cccc(O)c1C)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-15(5-2,14(19)20)9-16-13(18)11-7-6-8-12(17)10(11)3/h6-8,17H,4-5,9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyKDTLBFZVPNWACO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.32
Rot. Bonds6

About 2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid

2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid (PubChem CID 82826947) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid
PubChem CID82826947
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1cccc(O)c1C)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-15(5-2,14(19)20)9-16-13(18)11-7-6-8-12(17)10(11)3/h6-8,17H,4-5,9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyKDTLBFZVPNWACO-UHFFFAOYSA-N
XLogP2.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[[(2-methylpyridine-3-carbonyl)amino]methyl]butanoic acid
CID 115429550
2-ethyl-2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]butanoic acid
CID 113308420
2-[[(2-bromopyridine-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 114037105
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 104669910
2-[[(2,6-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429500
3-[(3-hydroxy-2-methylbenzoyl)amino]propanoic acid
CID 82827188
2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113308451
3-hydroxy-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylbenzamide
CID 103899701
N-(5-chloro-2,2-dimethylpentyl)-3-hydroxy-2-methylbenzamide
CID 106144803
N-(3,3-dimethylbutyl)-3-hydroxy-2-methylbenzamide
CID 115868349
2-[[(3-bromopyridine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533259
2-[[(2,4-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429513

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid (CID 82826947) is 2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid is CCC(CC)(CNC(=O)c1cccc(O)c1C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid?
The InChIKey is KDTLBFZVPNWACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-15(5-2,14(19)20)9-16-13(18)11-7-6-8-12(17)10(11)3/h6-8,17H,4-5,9H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 82826947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).