2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid

C22H41O8P — CID 18418070

IUPAC2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid
SMILESCC(CP(=O)(CC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H41O8P/c1-15(18(24)25)13-31(27,30-22(8,9)10)14-16(19(26)29-21(5,6)7)11-12-17(23)28-20(2,3)4/h15-16H,11-14H2,1-10H3,(H,24,25)
InChIKeyRAZHCXLENIAVLS-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.88
Rot. Bonds10

About 2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid

2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid (PubChem CID 18418070) has the molecular formula C22H41O8P and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid
PubChem CID18418070
Molecular FormulaC22H41O8P
Molecular Weight464.54 g/mol
Exact Mass464.25
IUPAC Name2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid
SMILESCC(CP(=O)(CC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H41O8P/c1-15(18(24)25)13-31(27,30-22(8,9)10)14-16(19(26)29-21(5,6)7)11-12-17(23)28-20(2,3)4/h15-16H,11-14H2,1-10H3,(H,24,25)
InChIKeyRAZHCXLENIAVLS-UHFFFAOYSA-N
XLogP4.88
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-[[anilinomethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]methyl]pentanedioate
CID 10896179
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
ditert-butyl 2-(sulfanylmethyl)pentanedioate
CID 54099863
tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-2-methylpropanoate
CID 90417599
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 87355325
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4-methylpentanoate
CID 14724205
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid?
The IUPAC name of 2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid (CID 18418070) is 2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid is CC(CP(=O)(CC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid?
The InChIKey is RAZHCXLENIAVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41O8P/c1-15(18(24)25)13-31(27,30-22(8,9)10)14-16(19(26)29-21(5,6)7)11-12-17(23)28-20(2,3)4/h15-16H,11-14H2,1-10H3,(H,24,25).
What are the key properties of 2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid?
2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid has a molecular weight of 464.54 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid is sourced from PubChem (CID 18418070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).