2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid

C9H18N2O5S — CID 123496241

IUPAC2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCN(CC1CN(C(=O)O)CCCO1)S(C)(=O)=O
InChIInChI=1S/C9H18N2O5S/c1-10(17(2,14)15)6-8-7-11(9(12)13)4-3-5-16-8/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyLVVIFWKVZZMEMK-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.35
Rot. Bonds3

About 2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid

2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 123496241) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID123496241
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCN(CC1CN(C(=O)O)CCCO1)S(C)(=O)=O
InChIInChI=1S/C9H18N2O5S/c1-10(17(2,14)15)6-8-7-11(9(12)13)4-3-5-16-8/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyLVVIFWKVZZMEMK-UHFFFAOYSA-N
XLogP-0.35
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid
CID 66981162
2-(Methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 87223624
6-(Methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 123330652
2-[Methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid
CID 123615453
[Methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate
CID 154462961
(7S)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 175112623
7-(Methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 175112625

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid (CID 123496241) is 2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid is CN(CC1CN(C(=O)O)CCCO1)S(C)(=O)=O.
What is the InChIKey of 2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is LVVIFWKVZZMEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-10(17(2,14)15)6-8-7-11(9(12)13)4-3-5-16-8/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?
2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(methylsulfonyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 123496241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).