[(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid

C10H14NO5PS — CID 71737836

IUPAC[(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid
SMILESCN(O)C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O
InChIInChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyIWQBQVIYTMIQRL-JTQLQIEISA-N
MW291.27 g/mol
LogP1.44
Rot. Bonds5

About [(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid

[(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid (PubChem CID 71737836) has the molecular formula C10H14NO5PS and a molecular weight of 291.27 g/mol. Its IUPAC name is [(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid.

Molecular Properties

Compound Name[(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid
PubChem CID71737836
Molecular FormulaC10H14NO5PS
Molecular Weight291.27 g/mol
Exact Mass291.03
IUPAC Name[(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid
SMILESCN(O)C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O
InChIInChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyIWQBQVIYTMIQRL-JTQLQIEISA-N
XLogP1.44
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid?
The IUPAC name of [(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid (CID 71737836) is [(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid.
What is the SMILES notation for [(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid?
The canonical SMILES for [(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid is CN(O)C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O.
What is the InChIKey of [(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid?
The InChIKey is IWQBQVIYTMIQRL-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1.
What are the key properties of [(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid?
[(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid has a molecular weight of 291.27 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-phenylmethyl]phosphonic acid is sourced from PubChem (CID 71737836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).