2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid

C10H16NO9P — CID 154296565

IUPAC2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid
SMILESCC1CC1C(=O)OCOC(=O)NCP(=O)(O)OCC(=O)O
InChIInChI=1S/C10H16NO9P/c1-6-2-7(6)9(14)18-5-19-10(15)11-4-21(16,17)20-3-8(12)13/h6-7H,2-5H2,1H3,(H,11,15)(H,12,13)(H,16,17)
InChIKeyJCWXRVORXYLMNF-UHFFFAOYSA-N
MW325.21 g/mol
LogP0.11
Rot. Bonds8

About 2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid

2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid (PubChem CID 154296565) has the molecular formula C10H16NO9P and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid.

Molecular Properties

Compound Name2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid
PubChem CID154296565
Molecular FormulaC10H16NO9P
Molecular Weight325.21 g/mol
Exact Mass325.06
IUPAC Name2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid
SMILESCC1CC1C(=O)OCOC(=O)NCP(=O)(O)OCC(=O)O
InChIInChI=1S/C10H16NO9P/c1-6-2-7(6)9(14)18-5-19-10(15)11-4-21(16,17)20-3-8(12)13/h6-7H,2-5H2,1H3,(H,11,15)(H,12,13)(H,16,17)
InChIKeyJCWXRVORXYLMNF-UHFFFAOYSA-N
XLogP0.11
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-Methylpropanoic acid (carboxymethylphosphonomethylcarbamoyloxy)-methyl ester
CID 86757966
3,3-Dimethylbutyric acid (carboxymethyl phosphonomethylcarbamoyloxy)-methyl ester
CID 86757967
2-[(2,2-Dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid
CID 145843772
2-[(Hexanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid
CID 145843773
2-[(Cyclopentanecarbonyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid
CID 145843776
2-[Hydroxy-[(2-methylhexanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid
CID 145843777
2-[(Cyclopropanecarbonyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid
CID 145843781
2-[Hydroxy-[(2-propylpentanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid
CID 145843786
2-[(Cyclopropanecarbonyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid;propan-2-amine
CID 157711050

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid?
The IUPAC name of 2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid (CID 154296565) is 2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid.
What is the SMILES notation for 2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid?
The canonical SMILES for 2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid is CC1CC1C(=O)OCOC(=O)NCP(=O)(O)OCC(=O)O.
What is the InChIKey of 2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid?
The InChIKey is JCWXRVORXYLMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO9P/c1-6-2-7(6)9(14)18-5-19-10(15)11-4-21(16,17)20-3-8(12)13/h6-7H,2-5H2,1H3,(H,11,15)(H,12,13)(H,16,17).
What are the key properties of 2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid?
2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid has a molecular weight of 325.21 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[[(2-methylcyclopropanecarbonyl)oxymethoxycarbonylamino]methyl]phosphoryl]oxyacetic acid is sourced from PubChem (CID 154296565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).