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

C13H16N2O4 — CID 115219509

IUPAC2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
SMILESCC(CN(C)Cc1ccc2oc(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8(12(16)17)6-15(2)7-9-3-4-11-10(5-9)14-13(18)19-11/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyYGDKAJKRCFNIDT-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.27
Rot. Bonds5

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

2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid (PubChem CID 115219509) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
PubChem CID115219509
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
SMILESCC(CN(C)Cc1ccc2oc(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8(12(16)17)6-15(2)7-9-3-4-11-10(5-9)14-13(18)19-11/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyYGDKAJKRCFNIDT-UHFFFAOYSA-N
XLogP1.27
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(4-amino-2-methylbutyl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115202696
4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile
CID 117038503
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
N-methyl-2-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115175819
2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
CID 115173219
N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774013
5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115134173
6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115122241
N-benzyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-propan-2-ylacetamide
CID 110774001
2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride
CID 70618768
ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 143679953
6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115235843

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid (CID 115219509) is 2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid is CC(CN(C)Cc1ccc2oc(=O)[nH]c2c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid?
The InChIKey is YGDKAJKRCFNIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(12(16)17)6-15(2)7-9-3-4-11-10(5-9)14-13(18)19-11/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid?
2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 115219509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).