3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid

C14H19NO4 — CID 66002915

IUPAC3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
SMILESCc1ccccc1CC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-10-5-3-4-6-11(10)7-12(16)15-9-14(2,19)8-13(17)18/h3-6,19H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyTXORXGFXCTYQQP-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.88
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid (PubChem CID 66002915) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
PubChem CID66002915
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
SMILESCc1ccccc1CC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-10-5-3-4-6-11(10)7-12(16)15-9-14(2,19)8-13(17)18/h3-6,19H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyTXORXGFXCTYQQP-UHFFFAOYSA-N
XLogP0.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydroxy-2-methylpropyl)-2-(2-methylphenyl)acetamide
CID 66168615
N-(2-hydroxy-2-methylpropyl)-2-(2-methylphenyl)acetamide
CID 65109576
3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
2-(2-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 51072880
3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid
CID 66001150
3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
CID 66002723
4-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003499
4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001714
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001216
4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002331
5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid (CID 66002915) is 3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid is Cc1ccccc1CC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid?
The InChIKey is TXORXGFXCTYQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10-5-3-4-6-11(10)7-12(16)15-9-14(2,19)8-13(17)18/h3-6,19H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 66002915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).