2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid

C21H40O11P2 — CID 90997492

IUPAC2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid
SMILESCC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O.CCCC(C)CP(C)(=O)CC(C)C(=O)O
InChIInChI=1S/C11H23O3P.C10H17O8P/c1-5-6-9(2)7-15(4,14)8-10(3)11(12)13;1-6(9(13)14)4-19(17,18)5-7(10(15)16)2-3-8(11)12/h9-10H,5-8H2,1-4H3,(H,12,13);6-7H,2-5H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyYDAMORFTMXVFLP-UHFFFAOYSA-N
MW530.49 g/mol
LogP3.68
Rot. Bonds16

About 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid

2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid (PubChem CID 90997492) has the molecular formula C21H40O11P2 and a molecular weight of 530.49 g/mol. Its IUPAC name is 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid
PubChem CID90997492
Molecular FormulaC21H40O11P2
Molecular Weight530.49 g/mol
Exact Mass530.20
IUPAC Name2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid
SMILESCC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O.CCCC(C)CP(C)(=O)CC(C)C(=O)O
InChIInChI=1S/C11H23O3P.C10H17O8P/c1-5-6-9(2)7-15(4,14)8-10(3)11(12)13;1-6(9(13)14)4-19(17,18)5-7(10(15)16)2-3-8(11)12/h9-10H,5-8H2,1-4H3,(H,12,13);6-7H,2-5H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyYDAMORFTMXVFLP-UHFFFAOYSA-N
XLogP3.68
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid
CID 54512413
hydroxy-methyl-oxophosphanium;2-[[hydroxy(methyl)phosphoryl]methyl]pentanedioic acid;methane;methyl(2-methylpentyl)phosphinic acid;2-methylpent-1-ene
CID 157314917
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 88884036
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 91192235
(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid
CID 87093840
2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 10884611
calcium;hydride;2-methylpentanedioic acid
CID 173414295
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249
4,8-dimethylundecanoic acid
CID 25230729
5-amino-2-[[hydroxy(nonyl)phosphoryl]methyl]-5-oxopentanoic acid
CID 58610822

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid?
The IUPAC name of 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid (CID 90997492) is 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid.
What is the SMILES notation for 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid?
The canonical SMILES for 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid is CC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O.CCCC(C)CP(C)(=O)CC(C)C(=O)O.
What is the InChIKey of 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid?
The InChIKey is YDAMORFTMXVFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O3P.C10H17O8P/c1-5-6-9(2)7-15(4,14)8-10(3)11(12)13;1-6(9(13)14)4-19(17,18)5-7(10(15)16)2-3-8(11)12/h9-10H,5-8H2,1-4H3,(H,12,13);6-7H,2-5H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid?
2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid has a molecular weight of 530.49 g/mol, XLogP of 3.68, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid is sourced from PubChem (CID 90997492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).