[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid

C11H16NO5PS — CID 72711296

IUPAC[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid
SMILESCc1ccc(C(SCC(=O)N(C)O)P(=O)(O)O)cc1
InChIInChI=1S/C11H16NO5PS/c1-8-3-5-9(6-4-8)11(18(15,16)17)19-7-10(13)12(2)14/h3-6,11,14H,7H2,1-2H3,(H2,15,16,17)
InChIKeyYZELONIJQXNWSP-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.75
Rot. Bonds5

About [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid

[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid (PubChem CID 72711296) has the molecular formula C11H16NO5PS and a molecular weight of 305.29 g/mol. Its IUPAC name is [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid
PubChem CID72711296
Molecular FormulaC11H16NO5PS
Molecular Weight305.29 g/mol
Exact Mass305.05
IUPAC Name[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid
SMILESCc1ccc(C(SCC(=O)N(C)O)P(=O)(O)O)cc1
InChIInChI=1S/C11H16NO5PS/c1-8-3-5-9(6-4-8)11(18(15,16)17)19-7-10(13)12(2)14/h3-6,11,14H,7H2,1-2H3,(H2,15,16,17)
InChIKeyYZELONIJQXNWSP-UHFFFAOYSA-N
XLogP1.75
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.75
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 [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid?
The IUPAC name of [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid (CID 72711296) is [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid.
What is the SMILES notation for [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid?
The canonical SMILES for [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid is Cc1ccc(C(SCC(=O)N(C)O)P(=O)(O)O)cc1.
What is the InChIKey of [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid?
The InChIKey is YZELONIJQXNWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO5PS/c1-8-3-5-9(6-4-8)11(18(15,16)17)19-7-10(13)12(2)14/h3-6,11,14H,7H2,1-2H3,(H2,15,16,17).
What are the key properties of [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid?
[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid has a molecular weight of 305.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-(4-methylphenyl)methyl]phosphonic acid is sourced from PubChem (CID 72711296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).