[(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid

C11H14N2O5 — CID 69120648

IUPAC[(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESC[C@@](CO)(NC(=O)O)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C11H14N2O5/c1-11(6-14,13-10(17)18)9(16)12-7-2-4-8(15)5-3-7/h2-5,13-15H,6H2,1H3,(H,12,16)(H,17,18)/t11-/m0/s1
InChIKeyOUMCVAPVJLFBFD-NSHDSACASA-N
MW254.24 g/mol
LogP0.35
Rot. Bonds4

About [(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid

[(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 69120648) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is [(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid
PubChem CID69120648
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name[(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESC[C@@](CO)(NC(=O)O)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C11H14N2O5/c1-11(6-14,13-10(17)18)9(16)12-7-2-4-8(15)5-3-7/h2-5,13-15H,6H2,1H3,(H,12,16)(H,17,18)/t11-/m0/s1
InChIKeyOUMCVAPVJLFBFD-NSHDSACASA-N
XLogP0.35
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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[(2R)-1-hydroxy-4-(4-hydroxyphenyl)-2-methylbutan-2-yl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 69120648) is [(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid is C[C@@](CO)(NC(=O)O)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of [(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid?
The InChIKey is OUMCVAPVJLFBFD-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2O5/c1-11(6-14,13-10(17)18)9(16)12-7-2-4-8(15)5-3-7/h2-5,13-15H,6H2,1H3,(H,12,16)(H,17,18)/t11-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid?
[(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 254.24 g/mol, XLogP of 0.35, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-1-(4-hydroxyanilino)-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 69120648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).