3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid

C11H11NO6 — CID 171877904

IUPAC3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11NO6/c13-7(4-9(14)15)10(16)5-1-2-6-8(3-5)18-11(17)12-6/h1-3,7,10,13,16H,4H2,(H,12,17)(H,14,15)
InChIKeyVKECFBPYHHWLCW-UHFFFAOYSA-N
MW253.21 g/mol
LogP-0.01
Rot. Bonds4

About 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid

3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid (PubChem CID 171877904) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
PubChem CID171877904
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11NO6/c13-7(4-9(14)15)10(16)5-1-2-6-8(3-5)18-11(17)12-6/h1-3,7,10,13,16H,4H2,(H,12,17)(H,14,15)
InChIKeyVKECFBPYHHWLCW-UHFFFAOYSA-N
XLogP-0.01
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 82348543
4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid
CID 82348540
5-hydroxy-5-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanoic acid
CID 43322377
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(1-hydroxydecyl)-3H-1,3-benzoxazol-2-one
CID 65426000
2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
CID 82214972
methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate
CID 171896430
3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid
CID 117042149
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid (CID 171877904) is 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid is O=C(O)CC(O)C(O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid?
The InChIKey is VKECFBPYHHWLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c13-7(4-9(14)15)10(16)5-1-2-6-8(3-5)18-11(17)12-6/h1-3,7,10,13,16H,4H2,(H,12,17)(H,14,15).
What are the key properties of 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid?
3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid has a molecular weight of 253.21 g/mol, XLogP of -0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid is sourced from PubChem (CID 171877904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).