2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid

C23H25O4PS — CID 57098796

IUPAC2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)CP(=O)(O)CSc1ccc2ccccc2c1
InChIInChI=1S/C23H25O4PS/c24-23(25)21(12-6-9-18-7-2-1-3-8-18)16-28(26,27)17-29-22-14-13-19-10-4-5-11-20(19)15-22/h1-5,7-8,10-11,13-15,21H,6,9,12,16-17H2,(H,24,25)(H,26,27)
InChIKeyWNLCYMMQCXLHRY-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.88
Rot. Bonds10

About 2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid

2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid (PubChem CID 57098796) has the molecular formula C23H25O4PS and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid
PubChem CID57098796
Molecular FormulaC23H25O4PS
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)CP(=O)(O)CSc1ccc2ccccc2c1
InChIInChI=1S/C23H25O4PS/c24-23(25)21(12-6-9-18-7-2-1-3-8-18)16-28(26,27)17-29-22-14-13-19-10-4-5-11-20(19)15-22/h1-5,7-8,10-11,13-15,21H,6,9,12,16-17H2,(H,24,25)(H,26,27)
InChIKeyWNLCYMMQCXLHRY-UHFFFAOYSA-N
XLogP5.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid
CID 57189722
2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid
CID 18533076
2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid
CID 57244560
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
1-naphthalen-2-yl-4-phenylbutan-1-amine
CID 63416758
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13373225
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
5-phenyl-2-(phosphorosomethyl)pentanoic acid
CID 172849260
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid
CID 68804424

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid?
The IUPAC name of 2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid (CID 57098796) is 2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid.
What is the SMILES notation for 2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid?
The canonical SMILES for 2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid is O=C(O)C(CCCc1ccccc1)CP(=O)(O)CSc1ccc2ccccc2c1.
What is the InChIKey of 2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid?
The InChIKey is WNLCYMMQCXLHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O4PS/c24-23(25)21(12-6-9-18-7-2-1-3-8-18)16-28(26,27)17-29-22-14-13-19-10-4-5-11-20(19)15-22/h1-5,7-8,10-11,13-15,21H,6,9,12,16-17H2,(H,24,25)(H,26,27).
What are the key properties of 2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid?
2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid has a molecular weight of 428.49 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid is sourced from PubChem (CID 57098796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).