3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid

C13H17NO4 — CID 64670755

IUPAC3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C13H17NO4/c1-13(2,7-11(16)17)14-12(18)10-5-3-9(8-15)4-6-10/h3-6,15H,7-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyNGMRHHDDEJJJNW-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.16
Rot. Bonds5

About 3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid

3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid (PubChem CID 64670755) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid
PubChem CID64670755
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C13H17NO4/c1-13(2,7-11(16)17)14-12(18)10-5-3-9(8-15)4-6-10/h3-6,15H,7-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyNGMRHHDDEJJJNW-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(hydroxymethyl)benzoyl]amino]-4-methylpentanoic acid
CID 62041548
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
4-(hydroxymethyl)-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64558344
3-methyl-3-(naphthalene-2-carbonylamino)butanoic acid
CID 64672120
3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 64670517
3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid
CID 64671459
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid
CID 64670702
3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 81283508
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
3-[(1,5-dimethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 64672444
4-methyl-4-[[4-(methylsulfonylmethyl)benzoyl]amino]pentanoic acid
CID 119203601
N-(1-hydroxy-2-methylpropan-2-yl)-4-(phenoxymethyl)benzamide
CID 110878329

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid (CID 64670755) is 3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1ccc(CO)cc1.
What is the InChIKey of 3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is NGMRHHDDEJJJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,7-11(16)17)14-12(18)10-5-3-9(8-15)4-6-10/h3-6,15H,7-8H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid?
3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64670755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).