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

C12H22N2O4 — CID 115181361

IUPAC3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
SMILESCN(CCC1CCOCC1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-14(12(17)10(13)8-11(15)16)5-2-9-3-6-18-7-4-9/h9-10H,2-8,13H2,1H3,(H,15,16)
InChIKeyVZTQFXMJZNTOTL-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.06
Rot. Bonds6

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

3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 115181361) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID115181361
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
SMILESCN(CCC1CCOCC1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-14(12(17)10(13)8-11(15)16)5-2-9-3-6-18-7-4-9/h9-10H,2-8,13H2,1H3,(H,15,16)
InChIKeyVZTQFXMJZNTOTL-UHFFFAOYSA-N
XLogP0.06
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
CID 115179520
2-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181196
2-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119331843
3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]butanoic acid
CID 115241885
3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
CID 115163624
4-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]pentanamide
CID 115156830
4-amino-3-methoxy-N-methyl-N-[2-(oxan-4-yl)ethyl]butanamide
CID 120593000
4-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]butanamide
CID 115155515
3-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]cyclopentane-1-carboxamide
CID 119798087
3-(hydroxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]oxetane-3-carboxamide
CID 115185474
3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 64894600
2-amino-N-methyl-N-(oxan-4-ylmethyl)-3-phenylpropanamide
CID 53409102

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid (CID 115181361) is 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid is CN(CCC1CCOCC1)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is VZTQFXMJZNTOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-14(12(17)10(13)8-11(15)16)5-2-9-3-6-18-7-4-9/h9-10H,2-8,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid?
3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.06, 6 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]-4-oxobutanoic acid is sourced from PubChem (CID 115181361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).