1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid

C12H22N2O3 — CID 113311179

IUPAC1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCCCC(C)(N)C(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C12H22N2O3/c1-3-5-11(2,13)9(15)14-8-12(10(16)17)6-4-7-12/h3-8,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKTLHTQAZVKBLOS-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.88
Rot. Bonds6

About 1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 113311179) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID113311179
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCCCC(C)(N)C(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C12H22N2O3/c1-3-5-11(2,13)9(15)14-8-12(10(16)17)6-4-7-12/h3-8,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKTLHTQAZVKBLOS-UHFFFAOYSA-N
XLogP0.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 113311179) is 1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid is CCCC(C)(N)C(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is KTLHTQAZVKBLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-5-11(2,13)9(15)14-8-12(10(16)17)6-4-7-12/h3-8,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 113311179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).