3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid

C11H22N2O3 — CID 107173279

IUPAC3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(CC(C)(O)C(=O)O)C1CCCNCC1
InChIInChI=1S/C11H22N2O3/c1-11(16,10(14)15)8-13(2)9-4-3-6-12-7-5-9/h9,12,16H,3-8H2,1-2H3,(H,14,15)
InChIKeySODSKIYZWKGEJQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.10
Rot. Bonds4

About 3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid

3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 107173279) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID107173279
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(CC(C)(O)C(=O)O)C1CCCNCC1
InChIInChI=1S/C11H22N2O3/c1-11(16,10(14)15)8-13(2)9-4-3-6-12-7-5-9/h9,12,16H,3-8H2,1-2H3,(H,14,15)
InChIKeySODSKIYZWKGEJQ-UHFFFAOYSA-N
XLogP-0.10
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[azepan-4-yl(methyl)amino]acetic acid
CID 107173147
3-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]-2-hydroxy-2-methylpropanoic acid
CID 104645042
4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid
CID 107173321
2-[azepan-4-yl(methyl)amino]-N,N-diethylacetamide
CID 113361714
2-[azepan-4-yl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 104979554
N'-acetyl-2-[azepan-4-yl(methyl)amino]acetohydrazide
CID 107173328
4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile
CID 107173206
2-[azepan-4-yl(methyl)amino]-1-piperidin-1-ylethanone
CID 104979550
N-methyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43607421
2-[azepan-4-yl(methyl)amino]-N-(methylcarbamoyl)acetamide
CID 104979461
2-[azepan-4-yl(methyl)amino]-N,N-bis(prop-2-enyl)acetamide
CID 104979519
N-methyl-N-(3-methylbut-3-enyl)azepan-4-amine
CID 107173356

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid (CID 107173279) is 3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid is CN(CC(C)(O)C(=O)O)C1CCCNCC1.
What is the InChIKey of 3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is SODSKIYZWKGEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-11(16,10(14)15)8-13(2)9-4-3-6-12-7-5-9/h9,12,16H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 230.31 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 107173279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).