[(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride

C16H21ClNO4P — CID 44586809

IUPAC[(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride
SMILESCOc1ccc([C@@H]([NH2+][C@H](C)c2ccccc2)P(=O)(O)O)cc1.[Cl-]
InChIInChI=1S/C16H20NO4P.ClH/c1-12(13-6-4-3-5-7-13)17-16(22(18,19)20)14-8-10-15(21-2)11-9-14;/h3-12,16-17H,1-2H3,(H2,18,19,20);1H/t12-,16+;/m1./s1
InChIKeyICRHWAQVCACTBE-KKJWGQAZSA-N
MW357.77 g/mol
LogP-0.80
Rot. Bonds6

About [(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride

[(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride (PubChem CID 44586809) has the molecular formula C16H21ClNO4P and a molecular weight of 357.77 g/mol. Its IUPAC name is [(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride.

Molecular Properties

Compound Name[(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride
PubChem CID44586809
Molecular FormulaC16H21ClNO4P
Molecular Weight357.77 g/mol
Exact Mass357.09
IUPAC Name[(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride
SMILESCOc1ccc([C@@H]([NH2+][C@H](C)c2ccccc2)P(=O)(O)O)cc1.[Cl-]
InChIInChI=1S/C16H20NO4P.ClH/c1-12(13-6-4-3-5-7-13)17-16(22(18,19)20)14-8-10-15(21-2)11-9-14;/h3-12,16-17H,1-2H3,(H2,18,19,20);1H/t12-,16+;/m1./s1
InChIKeyICRHWAQVCACTBE-KKJWGQAZSA-N
XLogP-0.80
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride?
The IUPAC name of [(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride (CID 44586809) is [(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride.
What is the SMILES notation for [(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride?
The canonical SMILES for [(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride is COc1ccc([C@@H]([NH2+][C@H](C)c2ccccc2)P(=O)(O)O)cc1.[Cl-].
What is the InChIKey of [(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride?
The InChIKey is ICRHWAQVCACTBE-KKJWGQAZSA-N. The full InChI is InChI=1S/C16H20NO4P.ClH/c1-12(13-6-4-3-5-7-13)17-16(22(18,19)20)14-8-10-15(21-2)11-9-14;/h3-12,16-17H,1-2H3,(H2,18,19,20);1H/t12-,16+;/m1./s1.
What are the key properties of [(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride?
[(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride has a molecular weight of 357.77 g/mol, XLogP of -0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-methoxyphenyl)-phosphonomethyl]-[(1R)-1-phenylethyl]azanium chloride is sourced from PubChem (CID 44586809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).