3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid

C12H16N2O4 — CID 66001150

IUPAC3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid
SMILESCC(O)(CNC(=O)Cc1ccccn1)CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-12(18,7-11(16)17)8-14-10(15)6-9-4-2-3-5-13-9/h2-5,18H,6-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyAHSQANMGGFHIMS-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.03
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid

3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid (PubChem CID 66001150) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid
PubChem CID66001150
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid
SMILESCC(O)(CNC(=O)Cc1ccccn1)CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-12(18,7-11(16)17)8-14-10(15)6-9-4-2-3-5-13-9/h2-5,18H,6-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyAHSQANMGGFHIMS-UHFFFAOYSA-N
XLogP-0.03
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-pyridin-2-ylacetamide
CID 104931826
N-[2,2-dimethyl-3-(methylamino)propyl]-2-pyridin-2-ylacetamide
CID 115271190
3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 66002915
3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 66002755
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-pyridin-2-ylacetamide
CID 106252214
N-(2,2-difluoro-3-hydroxypropyl)-2-pyridin-2-ylacetamide
CID 106168483
3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
4-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003499
ethyl 2-[(2-pyridin-2-ylacetyl)amino]acetate
CID 55026375
4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001714
N-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpropanamide
CID 79039378
4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002331

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid (CID 66001150) is 3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid is CC(O)(CNC(=O)Cc1ccccn1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid?
The InChIKey is AHSQANMGGFHIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(18,7-11(16)17)8-14-10(15)6-9-4-2-3-5-13-9/h2-5,18H,6-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid?
3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 66001150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).