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

C13H16N2O4 — CID 115136583

IUPAC2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
SMILESCC(C)(CNCc1ccc2[nH]c(=O)oc2c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-13(2,11(16)17)7-14-6-8-3-4-9-10(5-8)19-12(18)15-9/h3-5,14H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyBZYAHLYCFCXYIS-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.32
Rot. Bonds5

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

2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid (PubChem CID 115136583) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
PubChem CID115136583
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
SMILESCC(C)(CNCc1ccc2[nH]c(=O)oc2c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-13(2,11(16)17)7-14-6-8-3-4-9-10(5-8)19-12(18)15-9/h3-5,14H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyBZYAHLYCFCXYIS-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115135340
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
CID 115128107
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173
N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
2-(ethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115157922
methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
CID 115174350
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786464
6-[(cyclopropylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 82491853
2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid
CID 61328371

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid (CID 115136583) is 2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid is CC(C)(CNCc1ccc2[nH]c(=O)oc2c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid?
The InChIKey is BZYAHLYCFCXYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,11(16)17)7-14-6-8-3-4-9-10(5-8)19-12(18)15-9/h3-5,14H,6-7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid?
2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid is sourced from PubChem (CID 115136583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).