[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid

C14H16NO5PS — CID 72711295

IUPAC[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid
SMILESCN(O)C(=O)CSC(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C14H16NO5PS/c1-15(17)13(16)9-22-14(21(18,19)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,14,17H,9H2,1H3,(H2,18,19,20)
InChIKeyRWUHAWVQQUMWLS-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.60
Rot. Bonds5

About [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid

[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid (PubChem CID 72711295) has the molecular formula C14H16NO5PS and a molecular weight of 341.33 g/mol. Its IUPAC name is [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid
PubChem CID72711295
Molecular FormulaC14H16NO5PS
Molecular Weight341.33 g/mol
Exact Mass341.05
IUPAC Name[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid
SMILESCN(O)C(=O)CSC(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C14H16NO5PS/c1-15(17)13(16)9-22-14(21(18,19)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,14,17H,9H2,1H3,(H2,18,19,20)
InChIKeyRWUHAWVQQUMWLS-UHFFFAOYSA-N
XLogP2.60
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.60
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-naphthalen-1-ylmethyl]phosphonic acid?
The IUPAC name of [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid (CID 72711295) is [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid.
What is the SMILES notation for [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid?
The canonical SMILES for [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid is CN(O)C(=O)CSC(c1cccc2ccccc12)P(=O)(O)O.
What is the InChIKey of [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid?
The InChIKey is RWUHAWVQQUMWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO5PS/c1-15(17)13(16)9-22-14(21(18,19)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,14,17H,9H2,1H3,(H2,18,19,20).
What are the key properties of [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid?
[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanyl-naphthalen-1-ylmethyl]phosphonic acid has a molecular weight of 341.33 g/mol, XLogP of 2.60, 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-naphthalen-1-ylmethyl]phosphonic acid is sourced from PubChem (CID 72711295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).