3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid

C12H24N2O3 — CID 115241885

IUPAC3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid
SMILESCN(CCC1CCOCC1)CC(N)CC(=O)O
InChIInChI=1S/C12H24N2O3/c1-14(9-11(13)8-12(15)16)5-2-10-3-6-17-7-4-10/h10-11H,2-9,13H2,1H3,(H,15,16)
InChIKeyBTMMBIBJJMLFJM-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.54
Rot. Bonds7

About 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid

3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid (PubChem CID 115241885) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid
PubChem CID115241885
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid
SMILESCN(CCC1CCOCC1)CC(N)CC(=O)O
InChIInChI=1S/C12H24N2O3/c1-14(9-11(13)8-12(15)16)5-2-10-3-6-17-7-4-10/h10-11H,2-9,13H2,1H3,(H,15,16)
InChIKeyBTMMBIBJJMLFJM-UHFFFAOYSA-N
XLogP0.54
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]butanoic acid
CID 115241889
3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181361
2-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181196
2-amino-3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
CID 115179520
1-[methyl-[2-(oxan-4-yl)ethyl]amino]propan-2-one
CID 115235227
4-[2-cyclopentylethyl(methyl)amino]-3-hydroxybutanoic acid
CID 115123154
3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
CID 115163624
2-amino-3-[2-cyclopentylethyl(methyl)amino]propanoic acid
CID 115240935
4-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]pentanamide
CID 115156830
4,4,4-trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid
CID 63707539
N-(2-chloroethyl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 115215246
4-amino-3-methoxy-N-methyl-N-[2-(oxan-4-yl)ethyl]butanamide
CID 120593000

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid?
The IUPAC name of 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid (CID 115241885) is 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid?
The canonical SMILES for 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid is CN(CCC1CCOCC1)CC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid?
The InChIKey is BTMMBIBJJMLFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-14(9-11(13)8-12(15)16)5-2-10-3-6-17-7-4-10/h10-11H,2-9,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid?
3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid is sourced from PubChem (CID 115241885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).