1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid

C11H15NO6S — CID 150331821

IUPAC1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
SMILESNC(C(O)CC(=O)OCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H15NO6S/c12-11(19(15,16)17)9(13)6-10(14)18-7-8-4-2-1-3-5-8/h1-5,9,11,13H,6-7,12H2,(H,15,16,17)
InChIKeyGPVGPWCHFQCWQD-UHFFFAOYSA-N
MW289.31 g/mol
LogP-0.35
Rot. Bonds6

About 1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid

1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid (PubChem CID 150331821) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
PubChem CID150331821
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Name1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
SMILESNC(C(O)CC(=O)OCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H15NO6S/c12-11(19(15,16)17)9(13)6-10(14)18-7-8-4-2-1-3-5-8/h1-5,9,11,13H,6-7,12H2,(H,15,16,17)
InChIKeyGPVGPWCHFQCWQD-UHFFFAOYSA-N
XLogP-0.35
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl 3-hydroxybutanoate
CID 562226
1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid
CID 101120292
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
The IUPAC name of 1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid (CID 150331821) is 1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid.
What is the SMILES notation for 1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
The canonical SMILES for 1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid is NC(C(O)CC(=O)OCc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
The InChIKey is GPVGPWCHFQCWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S/c12-11(19(15,16)17)9(13)6-10(14)18-7-8-4-2-1-3-5-8/h1-5,9,11,13H,6-7,12H2,(H,15,16,17).
What are the key properties of 1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid has a molecular weight of 289.31 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid is sourced from PubChem (CID 150331821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).