3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid

C13H14N2O5 — CID 82136269

IUPAC3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H14N2O5/c1-15(5-4-12(17)18)7-10(16)8-2-3-9-11(6-8)20-13(19)14-9/h2-3,6H,4-5,7H2,1H3,(H,14,19)(H,17,18)
InChIKeyYWNZDKBHSVXROD-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.71
Rot. Bonds6

About 3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid

3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid (PubChem CID 82136269) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
PubChem CID82136269
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H14N2O5/c1-15(5-4-12(17)18)7-10(16)8-2-3-9-11(6-8)20-13(19)14-9/h2-3,6H,4-5,7H2,1H3,(H,14,19)(H,17,18)
InChIKeyYWNZDKBHSVXROD-UHFFFAOYSA-N
XLogP0.71
TPSA103.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
CID 13038881
6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115235843
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
CID 82136245
3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid
CID 45328014
2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
CID 82214972
2-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]ethylcarbamic acid
CID 175287249
N-(3-acetylphenyl)-4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110344771
6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
CID 43161895
3-[[2-(2,3-dihydro-1H-indol-5-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 82102384

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid (CID 82136269) is 3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid is CN(CCC(=O)O)CC(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid?
The InChIKey is YWNZDKBHSVXROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-15(5-4-12(17)18)7-10(16)8-2-3-9-11(6-8)20-13(19)14-9/h2-3,6H,4-5,7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid?
3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid has a molecular weight of 278.26 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 82136269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).