2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid

C13H14N2O4 — CID 115163948

IUPAC2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
SMILESCc1nc2ccc(NC(=O)C(C)(C)C(=O)O)cc2o1
InChIInChI=1S/C13H14N2O4/c1-7-14-9-5-4-8(6-10(9)19-7)15-11(16)13(2,3)12(17)18/h4-6H,1-3H3,(H,15,16)(H,17,18)
InChIKeyIFYAVXHANXDORX-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.19
Rot. Bonds3

About 2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid

2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid (PubChem CID 115163948) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
PubChem CID115163948
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
SMILESCc1nc2ccc(NC(=O)C(C)(C)C(=O)O)cc2o1
InChIInChI=1S/C13H14N2O4/c1-7-14-9-5-4-8(6-10(9)19-7)15-11(16)13(2,3)12(17)18/h4-6H,1-3H3,(H,15,16)(H,17,18)
InChIKeyIFYAVXHANXDORX-UHFFFAOYSA-N
XLogP2.19
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
CID 115193310
2,2-dimethyl-N-[2-[(2-methyl-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]propanamide
CID 86921843
2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116918123
1-(1-hydroxy-2-methylpropan-2-yl)-3-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 110894504
2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
CID 115179128
3,3,3-trifluoro-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide
CID 86924240
4-amino-3,3-dimethyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115157214
5-[(2-methyl-1,3-benzoxazol-6-yl)amino]-5-oxopentanoic acid
CID 115163815
(2R)-2-amino-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide;dihydrochloride
CID 119842889
2-hydroxy-N-(2-methyl-1,3-benzoxazol-6-yl)-2-phenylacetamide
CID 111536513
2-[(2-methyl-1,3-benzoxazol-6-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974727
[(2-methyl-1,3-benzoxazol-6-yl)amino]methanol
CID 115228727

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid (CID 115163948) is 2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid is Cc1nc2ccc(NC(=O)C(C)(C)C(=O)O)cc2o1.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid?
The InChIKey is IFYAVXHANXDORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7-14-9-5-4-8(6-10(9)19-7)15-11(16)13(2,3)12(17)18/h4-6H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid has a molecular weight of 262.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115163948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).