2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid

C15H21O7P — CID 70267801

IUPAC2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid
SMILESCOC(c1ccccc1)P(=O)(O)C(C)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H21O7P/c1-10(12(14(18)19)8-9-13(16)17)23(20,21)15(22-2)11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyFTAVLEGHNGESNF-UHFFFAOYSA-N
MW344.30 g/mol
LogP2.56
Rot. Bonds9

About 2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid

2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid (PubChem CID 70267801) has the molecular formula C15H21O7P and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid.

Molecular Properties

Compound Name2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid
PubChem CID70267801
Molecular FormulaC15H21O7P
Molecular Weight344.30 g/mol
Exact Mass344.10
IUPAC Name2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid
SMILESCOC(c1ccccc1)P(=O)(O)C(C)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H21O7P/c1-10(12(14(18)19)8-9-13(16)17)23(20,21)15(22-2)11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyFTAVLEGHNGESNF-UHFFFAOYSA-N
XLogP2.56
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid
CID 19357725
2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid
CID 54370789
2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
CID 19357676
2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid
CID 19357810
2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid
CID 19357727
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
5-[hydroxy(3-phenylbutoxy)phosphoryl]pentanoic acid
CID 175265202
2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
CID 54066349
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
(2S)-2-aminopentanedioic acid;anisole
CID 70447699

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid?
The IUPAC name of 2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid (CID 70267801) is 2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid.
What is the SMILES notation for 2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid?
The canonical SMILES for 2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid is COC(c1ccccc1)P(=O)(O)C(C)C(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid?
The InChIKey is FTAVLEGHNGESNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O7P/c1-10(12(14(18)19)8-9-13(16)17)23(20,21)15(22-2)11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid?
2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid has a molecular weight of 344.30 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid is sourced from PubChem (CID 70267801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).