2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid

C12H23NO3 — CID 79407615

IUPAC2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid
SMILESCC(C(=O)O)C(C)N(C)CC1CCCCO1
InChIInChI=1S/C12H23NO3/c1-9(12(14)15)10(2)13(3)8-11-6-4-5-7-16-11/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyPJCDTFYYHWCHQI-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.60
Rot. Bonds5

About 2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid

2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid (PubChem CID 79407615) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid
PubChem CID79407615
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid
SMILESCC(C(=O)O)C(C)N(C)CC1CCCCO1
InChIInChI=1S/C12H23NO3/c1-9(12(14)15)10(2)13(3)8-11-6-4-5-7-16-11/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyPJCDTFYYHWCHQI-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl(oxolan-2-ylmethyl)amino]butanoic acid
CID 79407488
2-methyl-3-[methyl(oxan-2-ylmethyl)amino]-3-oxopropanoic acid
CID 114898209
2-[methyl-[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 55096980
3-N-methyl-3-N-(oxolan-2-ylmethyl)butane-2,3-diamine
CID 61431543
methyl(oxolan-2-ylmethyl)carbamic acid
CID 90935828
3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436490
1-chloro-N-methyl-N-(oxan-2-ylmethyl)propan-2-amine
CID 104555064
N,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 61243218
N-methyl-N-(oxan-2-ylmethyl)cyclopropanecarboxamide
CID 61150958
2-[carboxymethyl-[methyl(oxan-2-ylmethyl)carbamoyl]amino]acetic acid
CID 63645794
(2R)-3-hydroxy-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 80756732
(3S)-1-[methyl(oxan-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126391

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid (CID 79407615) is 2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid is CC(C(=O)O)C(C)N(C)CC1CCCCO1.
What is the InChIKey of 2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid?
The InChIKey is PJCDTFYYHWCHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(12(14)15)10(2)13(3)8-11-6-4-5-7-16-11/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid?
2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(oxan-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 79407615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).