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

C11H11N3O5 — CID 115179138

IUPAC2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
SMILESCn1c(=O)oc2ccc(NC(=O)C(N)C(=O)O)cc21
InChIInChI=1S/C11H11N3O5/c1-14-6-4-5(2-3-7(6)19-11(14)18)13-9(15)8(12)10(16)17/h2-4,8H,12H2,1H3,(H,13,15)(H,16,17)
InChIKeyADIQKXSYSRTHJV-UHFFFAOYSA-N
MW265.23 g/mol
LogP-0.52
Rot. Bonds3

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

2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid (PubChem CID 115179138) has the molecular formula C11H11N3O5 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
PubChem CID115179138
Molecular FormulaC11H11N3O5
Molecular Weight265.23 g/mol
Exact Mass265.07
IUPAC Name2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
SMILESCn1c(=O)oc2ccc(NC(=O)C(N)C(=O)O)cc21
InChIInChI=1S/C11H11N3O5/c1-14-6-4-5(2-3-7(6)19-11(14)18)13-9(15)8(12)10(16)17/h2-4,8H,12H2,1H3,(H,13,15)(H,16,17)
InChIKeyADIQKXSYSRTHJV-UHFFFAOYSA-N
XLogP-0.52
TPSA127.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115164147
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-propan-2-ylurea
CID 23505699
2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
2-amino-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pentanamide
CID 119312613
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008
2-(3,4-dimethoxyphenyl)-3-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanamide
CID 110411045
tert-butyl N-[3-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
CID 110608078
(E)-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-phenylprop-2-enamide
CID 110616348
2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115179135
3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115122894
2-amino-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pentanamide;hydrochloride
CID 119768168
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea
CID 95597501

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid (CID 115179138) is 2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid is Cn1c(=O)oc2ccc(NC(=O)C(N)C(=O)O)cc21.
What is the InChIKey of 2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
The InChIKey is ADIQKXSYSRTHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c1-14-6-4-5(2-3-7(6)19-11(14)18)13-9(15)8(12)10(16)17/h2-4,8H,12H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid has a molecular weight of 265.23 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115179138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).