3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid

C11H20N2O4 — CID 66173450

IUPAC3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-11(17,9(14)15)8-12-10(16)13-6-4-2-3-5-7-13/h17H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyOKCTUSOTKIZOTI-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.41
Rot. Bonds3

About 3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid

3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 66173450) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid
PubChem CID66173450
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-11(17,9(14)15)8-12-10(16)13-6-4-2-3-5-7-13/h17H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyOKCTUSOTKIZOTI-UHFFFAOYSA-N
XLogP0.41
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-methyl-3-(piperazine-1-carbonylamino)propanoic acid
CID 66177206
2-hydroxy-2-methyl-3-(morpholine-4-carbonylamino)propanoic acid
CID 66173250
2-hydroxy-2-methyl-3-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
CID 66174891
N-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxamide
CID 78951144
2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid
CID 107223998
N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 110754954
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174638
3-[(3-ethylpiperidine-1-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66176994
3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 106670648
3-[(4-ethoxycarbonylpiperidine-1-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172435
N-(3-amino-2,2-dimethylpropyl)azepane-1-carboxamide
CID 115365844
N-(2-methyl-2-methylsulfonylpropyl)piperidine-1-carboxamide
CID 115675126

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid (CID 66173450) is 3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of 3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is OKCTUSOTKIZOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-11(17,9(14)15)8-12-10(16)13-6-4-2-3-5-7-13/h17H,2-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid?
3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66173450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).