3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid

C12H13N3O4 — CID 115181281

IUPAC3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)C(N)CC(=O)O)c1ccc2ncoc2c1
InChIInChI=1S/C12H13N3O4/c1-15(12(18)8(13)5-11(16)17)7-2-3-9-10(4-7)19-6-14-9/h2-4,6,8H,5,13H2,1H3,(H,16,17)
InChIKeyAOGOBQIESZXAFT-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.59
Rot. Bonds4

About 3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid

3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid (PubChem CID 115181281) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid
PubChem CID115181281
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)C(N)CC(=O)O)c1ccc2ncoc2c1
InChIInChI=1S/C12H13N3O4/c1-15(12(18)8(13)5-11(16)17)7-2-3-9-10(4-7)19-6-14-9/h2-4,6,8H,5,13H2,1H3,(H,16,17)
InChIKeyAOGOBQIESZXAFT-UHFFFAOYSA-N
XLogP0.59
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide
CID 115155993
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
CID 115165031
4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
CID 116938203
3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid
CID 115181283
3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
CID 115241766
3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
CID 117042368
4-amino-N-(1,3-benzoxazol-6-yl)-N,3,3-trimethylbutanamide
CID 115157280
1-(aminomethyl)-N-(1,3-benzoxazol-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115182634
3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid
CID 115181260
ethyl 2-[1,3-benzoxazol-6-yl(methyl)amino]-2-methylpropanoate
CID 115128756
2-N-(1,3-benzoxazol-6-yl)-2-N-methylpropane-1,2-diamine
CID 117039932
methyl 2-[1,3-benzoxazol-6-yl(methyl)amino]acetate
CID 115232814

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid (CID 115181281) is 3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid is CN(C(=O)C(N)CC(=O)O)c1ccc2ncoc2c1.
What is the InChIKey of 3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is AOGOBQIESZXAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-15(12(18)8(13)5-11(16)17)7-2-3-9-10(4-7)19-6-14-9/h2-4,6,8H,5,13H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid?
3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115181281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).