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

C13H16N2O4 — CID 115128107

IUPAC2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
SMILESCC(C)(NCCc1ccc2[nH]c(=O)oc2c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-13(2,11(16)17)14-6-5-8-3-4-9-10(7-8)19-12(18)15-9/h3-4,7,14H,5-6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyTZAHZWJQEFEHOT-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.12
Rot. Bonds5

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

2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid (PubChem CID 115128107) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
PubChem CID115128107
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
SMILESCC(C)(NCCc1ccc2[nH]c(=O)oc2c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-13(2,11(16)17)14-6-5-8-3-4-9-10(7-8)19-12(18)15-9/h3-4,7,14H,5-6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyTZAHZWJQEFEHOT-UHFFFAOYSA-N
XLogP1.12
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115136583
2-hydroxy-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 115140966
[3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate
CID 20613951
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid
CID 61328371
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115134962
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115261171
N-[2-oxo-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]ethyl]benzamide
CID 110796279
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid (CID 115128107) is 2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid is CC(C)(NCCc1ccc2[nH]c(=O)oc2c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid?
The InChIKey is TZAHZWJQEFEHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,11(16)17)14-6-5-8-3-4-9-10(7-8)19-12(18)15-9/h3-4,7,14H,5-6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid?
2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid is sourced from PubChem (CID 115128107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).