2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid

C13H26N2O3 — CID 62974038

IUPAC2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(CN1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-10(2)14-13(4,12(16)17)9-15-6-5-7-18-11(3)8-15/h10-11,14H,5-9H2,1-4H3,(H,16,17)
InChIKeyZKUBYHYTQONVKZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.94
Rot. Bonds5

About 2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid

2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 62974038) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid
PubChem CID62974038
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(CN1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-10(2)14-13(4,12(16)17)9-15-6-5-7-18-11(3)8-15/h10-11,14H,5-9H2,1-4H3,(H,16,17)
InChIKeyZKUBYHYTQONVKZ-UHFFFAOYSA-N
XLogP0.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid (CID 62974038) is 2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid is CC(C)NC(C)(CN1CCCOC(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is ZKUBYHYTQONVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-10(2)14-13(4,12(16)17)9-15-6-5-7-18-11(3)8-15/h10-11,14H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid?
2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 62974038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).