2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid

C18H23O4PS — CID 57244560

IUPAC2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CP(=O)(O)CSc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H23O4PS/c1-13(2)10-15(18(19)20)11-23(21,22)12-24-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15H,10-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAYSMYWPBZWJQFO-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.91
Rot. Bonds8

About 2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid

2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid (PubChem CID 57244560) has the molecular formula C18H23O4PS and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid
PubChem CID57244560
Molecular FormulaC18H23O4PS
Molecular Weight366.42 g/mol
Exact Mass366.11
IUPAC Name2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CP(=O)(O)CSc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H23O4PS/c1-13(2)10-15(18(19)20)11-23(21,22)12-24-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15H,10-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyAYSMYWPBZWJQFO-UHFFFAOYSA-N
XLogP4.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.91
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-[[benzyl(hydroxy)phosphoryl]methyl]-4-naphthalen-1-ylhexanoic acid
CID 22617656
2-[[hydroxy(quinolin-2-ylsulfanylmethyl)phosphoryl]methyl]pentanoic acid
CID 57189722
4-methyl-2-(phosphonomethyl)pentanoic acid
CID 151960225
2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid
CID 57098796
2-benzyl-4-methylpentanoic acid
CID 15416243
1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid
CID 175303082
3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one
CID 40645894
2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
CID 11087139
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730
3-naphthalen-1-ylsulfanyl-1-phenylpropan-1-one
CID 12667048
(2S)-4-methyl-2-(2-naphthalen-1-ylhydrazinyl)pentanoic acid
CID 174526568
N-methyl-2-naphthalen-1-ylsulfanylbenzamide
CID 2801926

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid (CID 57244560) is 2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid is CC(C)CC(CP(=O)(O)CSc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid?
The InChIKey is AYSMYWPBZWJQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O4PS/c1-13(2)10-15(18(19)20)11-23(21,22)12-24-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15H,10-12H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid?
2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid has a molecular weight of 366.42 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(naphthalen-1-ylsulfanylmethyl)phosphoryl]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 57244560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).