4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid

C13H24N2O4 — CID 115432637

IUPAC4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid
SMILESCCC(CC)(CN)C(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C13H24N2O4/c1-4-13(5-2,8-14)12(18)15(3)10-7-19-6-9(10)11(16)17/h9-10H,4-8,14H2,1-3H3,(H,16,17)
InChIKeyDTPIKRCBXFHAEW-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.31
Rot. Bonds6

About 4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid

4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid (PubChem CID 115432637) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid
PubChem CID115432637
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid
SMILESCCC(CC)(CN)C(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C13H24N2O4/c1-4-13(5-2,8-14)12(18)15(3)10-7-19-6-9(10)11(16)17/h9-10H,4-8,14H2,1-3H3,(H,16,17)
InChIKeyDTPIKRCBXFHAEW-UHFFFAOYSA-N
XLogP0.31
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid (CID 115432637) is 4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid is CCC(CC)(CN)C(=O)N(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid?
The InChIKey is DTPIKRCBXFHAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-13(5-2,8-14)12(18)15(3)10-7-19-6-9(10)11(16)17/h9-10H,4-8,14H2,1-3H3,(H,16,17).
What are the key properties of 4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid?
4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-2-ethylbutanoyl]-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 115432637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).