2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid

C11H11N3O4 — CID 116690721

IUPAC2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(Nc1nc2ccc(C(=O)O)cc2o1)C(N)=O
InChIInChI=1S/C11H11N3O4/c1-5(9(12)15)13-11-14-7-3-2-6(10(16)17)4-8(7)18-11/h2-5H,1H3,(H2,12,15)(H,13,14)(H,16,17)
InChIKeySJAKNUUBQCUDRP-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.81
Rot. Bonds4

About 2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid

2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690721) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690721
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(Nc1nc2ccc(C(=O)O)cc2o1)C(N)=O
InChIInChI=1S/C11H11N3O4/c1-5(9(12)15)13-11-14-7-3-2-6(10(16)17)4-8(7)18-11/h2-5H,1H3,(H2,12,15)(H,13,14)(H,16,17)
InChIKeySJAKNUUBQCUDRP-UHFFFAOYSA-N
XLogP0.81
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-hydroxybutan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 114093801
2-(1-ethylsulfanylpropan-2-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691682
2-[(5-amino-1,3-benzoxazol-2-yl)amino]propanamide
CID 79885752
2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691661
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[(1-methylcyclopentyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690826
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690416
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid (CID 116690721) is 2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid is CC(Nc1nc2ccc(C(=O)O)cc2o1)C(N)=O.
What is the InChIKey of 2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is SJAKNUUBQCUDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-5(9(12)15)13-11-14-7-3-2-6(10(16)17)4-8(7)18-11/h2-5H,1H3,(H2,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).