2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid

C12H13N3O4 — CID 115179238

IUPAC2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
SMILESCc1nc2cc(N(C)C(=O)C(N)C(=O)O)ccc2o1
InChIInChI=1S/C12H13N3O4/c1-6-14-8-5-7(3-4-9(8)19-6)15(2)11(16)10(13)12(17)18/h3-5,10H,13H2,1-2H3,(H,17,18)
InChIKeyGGGWHAZQCUVUMP-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.51
Rot. Bonds3

About 2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid

2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid (PubChem CID 115179238) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
PubChem CID115179238
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
SMILESCc1nc2cc(N(C)C(=O)C(N)C(=O)O)ccc2o1
InChIInChI=1S/C12H13N3O4/c1-6-14-8-5-7(3-4-9(8)19-6)15(2)11(16)10(13)12(17)18/h3-5,10H,13H2,1-2H3,(H,17,18)
InChIKeyGGGWHAZQCUVUMP-UHFFFAOYSA-N
XLogP0.51
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 115152327
N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-2-oxoacetamide
CID 115166115
2-amino-N-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propanehydrazide
CID 116849128
2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]acetaldehyde
CID 115222828
1-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)-1-phenylurea
CID 126146253
1-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)-1-naphthalen-2-ylurea
CID 893610
methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032
2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 117042052
2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116957401
2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
CID 115179128
3-methyl-2-[[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]butan-1-ol
CID 115251983
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 142429012

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid (CID 115179238) is 2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid is Cc1nc2cc(N(C)C(=O)C(N)C(=O)O)ccc2o1.
What is the InChIKey of 2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
The InChIKey is GGGWHAZQCUVUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-6-14-8-5-7(3-4-9(8)19-6)15(2)11(16)10(13)12(17)18/h3-5,10H,13H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115179238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).