2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid

C13H16N2O4 — CID 115219367

IUPAC2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid
SMILESCC(CN(C)c1ccc2oc(=O)n(C)c2c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8(12(16)17)7-14(2)9-4-5-11-10(6-9)15(3)13(18)19-11/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyNUYJQBHHHUZACG-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.29
Rot. Bonds4

About 2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid

2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid (PubChem CID 115219367) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid
PubChem CID115219367
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid
SMILESCC(CN(C)c1ccc2oc(=O)n(C)c2c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8(12(16)17)7-14(2)9-4-5-11-10(6-9)15(3)13(18)19-11/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyNUYJQBHHHUZACG-UHFFFAOYSA-N
XLogP1.29
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid (CID 115219367) is 2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid is CC(CN(C)c1ccc2oc(=O)n(C)c2c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid?
The InChIKey is NUYJQBHHHUZACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(12(16)17)7-14(2)9-4-5-11-10(6-9)15(3)13(18)19-11/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid?
2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 115219367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).