2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid

C11H21NO3 — CID 65080780

IUPAC2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid
SMILESCC(CN(C)C1CCCOCC1)C(=O)O
InChIInChI=1S/C11H21NO3/c1-9(11(13)14)8-12(2)10-4-3-6-15-7-5-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyJVDQFFIIKXGCQY-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.21
Rot. Bonds4

About 2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid

2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid (PubChem CID 65080780) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid
PubChem CID65080780
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid
SMILESCC(CN(C)C1CCCOCC1)C(=O)O
InChIInChI=1S/C11H21NO3/c1-9(11(13)14)8-12(2)10-4-3-6-15-7-5-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyJVDQFFIIKXGCQY-UHFFFAOYSA-N
XLogP1.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl(methyl)amino]-2-methylpropanoic acid
CID 43538764
3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]-2-methylpropanoic acid
CID 65066992
3-[(4-aminocyclohexyl)-methylamino]-2-methylpropanoic acid
CID 79121669
2-methyl-3-[methyl-[4-(methylamino)cyclohexyl]amino]propanoic acid
CID 79110399
2-[methyl(oxepan-4-yl)amino]butanoic acid
CID 65080725
2-methyl-3-[methyl(1-oxaspiro[5.5]undecan-4-yl)amino]propanoic acid
CID 79894051
2-methyl-3-[methyl-(1-phenylpiperidin-4-yl)amino]propanoic acid
CID 106821073
2-methyl-3-[methyl(oxolan-3-yl)amino]-1-phenylpropan-1-one
CID 82743357
methyl 2-acetamido-3-[methyl(oxan-4-yl)amino]propanoate
CID 65444239
methyl 3-[cyclobutyl(methyl)amino]-2-methylpropanoate
CID 115772286
2-(methylamino)-4-[methyl(oxan-4-yl)amino]butanoic acid
CID 63054217
2-methyl-3-[methyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 62032283

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid (CID 65080780) is 2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid is CC(CN(C)C1CCCOCC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid?
The InChIKey is JVDQFFIIKXGCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-9(11(13)14)8-12(2)10-4-3-6-15-7-5-10/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid?
2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(oxepan-4-yl)amino]propanoic acid is sourced from PubChem (CID 65080780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).