4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid

C13H17NO4 — CID 107675055

IUPAC4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)NCC(C)CC(=O)O)ccc1O
InChIInChI=1S/C13H17NO4/c1-8(5-12(16)17)7-14-13(18)10-3-4-11(15)9(2)6-10/h3-4,6,8,15H,5,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyHJHZUBCCJUOFLT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.54
Rot. Bonds5

About 4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid

4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 107675055) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID107675055
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)NCC(C)CC(=O)O)ccc1O
InChIInChI=1S/C13H17NO4/c1-8(5-12(16)17)7-14-13(18)10-3-4-11(15)9(2)6-10/h3-4,6,8,15H,5,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyHJHZUBCCJUOFLT-UHFFFAOYSA-N
XLogP1.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 113396656
N-(3-chloro-2-methylpropyl)-4-hydroxy-3-methylbenzamide
CID 107673039
N-(2-bromopropyl)-4-hydroxy-3-methylbenzamide
CID 107673076
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
4-benzamido-3-methylbutanoic acid
CID 81064617
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81072525
4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
CID 81073583
4-hydroxy-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103957412
4-hydroxy-N-(3-hydroxybutyl)-3-methylbenzamide
CID 103956091
4-[[4-(dimethylamino)benzoyl]amino]-3-methylbutanoic acid
CID 81064641
4-hydroxy-3-methyl-N-(2-prop-2-enoxypropyl)benzamide
CID 114264190
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid (CID 107675055) is 4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1cc(C(=O)NCC(C)CC(=O)O)ccc1O.
What is the InChIKey of 4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is HJHZUBCCJUOFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(5-12(16)17)7-14-13(18)10-3-4-11(15)9(2)6-10/h3-4,6,8,15H,5,7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid?
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 107675055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).