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

C12H14N2O4 — CID 115127990

IUPAC2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
SMILESCC(C)(NCc1ccc2[nH]c(=O)oc2c1)C(=O)O
InChIInChI=1S/C12H14N2O4/c1-12(2,10(15)16)13-6-7-3-4-8-9(5-7)18-11(17)14-8/h3-5,13H,6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBNMSCXUFDQWNIE-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.07
Rot. Bonds4

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

2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid (PubChem CID 115127990) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
PubChem CID115127990
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
SMILESCC(C)(NCc1ccc2[nH]c(=O)oc2c1)C(=O)O
InChIInChI=1S/C12H14N2O4/c1-12(2,10(15)16)13-6-7-3-4-8-9(5-7)18-11(17)14-8/h3-5,13H,6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBNMSCXUFDQWNIE-UHFFFAOYSA-N
XLogP1.07
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
CID 115128107
2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115136583
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173
6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115135340
N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
CID 115174350
3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786464
5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115133414
2-(ethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115157922
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
6-[(cyclopropylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 82491853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid (CID 115127990) is 2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid is CC(C)(NCc1ccc2[nH]c(=O)oc2c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid?
The InChIKey is BNMSCXUFDQWNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2,10(15)16)13-6-7-3-4-8-9(5-7)18-11(17)14-8/h3-5,13H,6H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid?
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid is sourced from PubChem (CID 115127990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).