2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid

C13H20N2O3S — CID 114121014

IUPAC2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCOC1(CNc2nc(C(C)(C)C(=O)O)cs2)CCC1
InChIInChI=1S/C13H20N2O3S/c1-12(2,10(16)17)9-7-19-11(15-9)14-8-13(18-3)5-4-6-13/h7H,4-6,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWXJKBQNMYNQCHQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.49
Rot. Bonds6

About 2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid

2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid (PubChem CID 114121014) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
PubChem CID114121014
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCOC1(CNc2nc(C(C)(C)C(=O)O)cs2)CCC1
InChIInChI=1S/C13H20N2O3S/c1-12(2,10(16)17)9-7-19-11(15-9)14-8-13(18-3)5-4-6-13/h7H,4-6,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWXJKBQNMYNQCHQ-UHFFFAOYSA-N
XLogP2.49
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid (CID 114121014) is 2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid is COC1(CNc2nc(C(C)(C)C(=O)O)cs2)CCC1.
What is the InChIKey of 2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The InChIKey is WXJKBQNMYNQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-12(2,10(16)17)9-7-19-11(15-9)14-8-13(18-3)5-4-6-13/h7H,4-6,8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid?
2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methoxycyclobutyl)methylamino]-1,3-thiazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 114121014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).