4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid

C18H36N2O3 — CID 59109192

IUPAC4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)CC(CNC(=O)CCC(=O)O)CC(CN)C(C)(C)C
InChIInChI=1S/C18H36N2O3/c1-17(2,3)10-13(9-14(11-19)18(4,5)6)12-20-15(21)7-8-16(22)23/h13-14H,7-12,19H2,1-6H3,(H,20,21)(H,22,23)
InChIKeyWONKUTCVSUPYAG-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.03
Rot. Bonds9

About 4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid

4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid (PubChem CID 59109192) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid
PubChem CID59109192
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC Name4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)CC(CNC(=O)CCC(=O)O)CC(CN)C(C)(C)C
InChIInChI=1S/C18H36N2O3/c1-17(2,3)10-13(9-14(11-19)18(4,5)6)12-20-15(21)7-8-16(22)23/h13-14H,7-12,19H2,1-6H3,(H,20,21)(H,22,23)
InChIKeyWONKUTCVSUPYAG-UHFFFAOYSA-N
XLogP3.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid (CID 59109192) is 4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid is CC(C)(C)CC(CNC(=O)CCC(=O)O)CC(CN)C(C)(C)C.
What is the InChIKey of 4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid?
The InChIKey is WONKUTCVSUPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3/c1-17(2,3)10-13(9-14(11-19)18(4,5)6)12-20-15(21)7-8-16(22)23/h13-14H,7-12,19H2,1-6H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid?
4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid has a molecular weight of 328.50 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59109192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).