4-amino-3-methyl-2-oxoazepane-4-carboxylic acid

C8H14N2O3 — CID 75152669

IUPAC4-amino-3-methyl-2-oxoazepane-4-carboxylic acid
SMILESCC1C(=O)NCCCC1(N)C(=O)O
InChIInChI=1S/C8H14N2O3/c1-5-6(11)10-4-2-3-8(5,9)7(12)13/h5H,2-4,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyZONYKYKHJDJGSU-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.69
Rot. Bonds1

About 4-amino-3-methyl-2-oxoazepane-4-carboxylic acid

4-amino-3-methyl-2-oxoazepane-4-carboxylic acid (PubChem CID 75152669) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-amino-3-methyl-2-oxoazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-methyl-2-oxoazepane-4-carboxylic acid
PubChem CID75152669
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name4-amino-3-methyl-2-oxoazepane-4-carboxylic acid
SMILESCC1C(=O)NCCCC1(N)C(=O)O
InChIInChI=1S/C8H14N2O3/c1-5-6(11)10-4-2-3-8(5,9)7(12)13/h5H,2-4,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyZONYKYKHJDJGSU-UHFFFAOYSA-N
XLogP-0.69
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-2-oxoazepane-4-carboxylic acid?
The IUPAC name of 4-amino-3-methyl-2-oxoazepane-4-carboxylic acid (CID 75152669) is 4-amino-3-methyl-2-oxoazepane-4-carboxylic acid.
What is the SMILES notation for 4-amino-3-methyl-2-oxoazepane-4-carboxylic acid?
The canonical SMILES for 4-amino-3-methyl-2-oxoazepane-4-carboxylic acid is CC1C(=O)NCCCC1(N)C(=O)O.
What is the InChIKey of 4-amino-3-methyl-2-oxoazepane-4-carboxylic acid?
The InChIKey is ZONYKYKHJDJGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-5-6(11)10-4-2-3-8(5,9)7(12)13/h5H,2-4,9H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-amino-3-methyl-2-oxoazepane-4-carboxylic acid?
4-amino-3-methyl-2-oxoazepane-4-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of -0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-2-oxoazepane-4-carboxylic acid is sourced from PubChem (CID 75152669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).