2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid

C18H27O5P — CID 139913762

IUPAC2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid
SMILESCC(CC1CCCO1)CC(CP(=O)(O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H27O5P/c1-14(11-17-8-5-9-23-17)10-16(18(19)20)13-24(21,22)12-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyGKZQHAXYMYYJNZ-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.75
Rot. Bonds9

About 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid

2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid (PubChem CID 139913762) has the molecular formula C18H27O5P and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid
PubChem CID139913762
Molecular FormulaC18H27O5P
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Name2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid
SMILESCC(CC1CCCO1)CC(CP(=O)(O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H27O5P/c1-14(11-17-8-5-9-23-17)10-16(18(19)20)13-24(21,22)12-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyGKZQHAXYMYYJNZ-UHFFFAOYSA-N
XLogP3.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.75
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-3-(oxolan-2-yl)propanoic acid
CID 44719068
2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid
CID 18472800
4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid
CID 10308140
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
N-benzyl-1-(oxolan-2-yl)propan-2-amine
CID 122156962
3-[benzyl(hydroxy)phosphoryl]-2-[2-(oxolan-2-yl)propyl]octanoic acid
CID 69294654
2-(oxolan-2-ylmethylamino)-1-phenylpropan-1-one
CID 82100049
2-[(2-fluorophenyl)methyl]-3-(oxan-2-yl)propanoic acid
CID 79417997
4-methyl-2-[2-(oxolan-2-yl)ethyl]pentanoic acid
CID 65162425
4-amino-N-benzyl-N-(oxolan-2-ylmethyl)pentanamide
CID 120561181
acetamide;acetylene;(2S)-2-benzyloxolane;ethane
CID 144598785
(2S)-2-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide
CID 119302482

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid?
The IUPAC name of 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid (CID 139913762) is 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid.
What is the SMILES notation for 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid?
The canonical SMILES for 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid is CC(CC1CCCO1)CC(CP(=O)(O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid?
The InChIKey is GKZQHAXYMYYJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O5P/c1-14(11-17-8-5-9-23-17)10-16(18(19)20)13-24(21,22)12-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid?
2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid has a molecular weight of 354.38 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid is sourced from PubChem (CID 139913762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).