2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid

C9H16NO9P — CID 86757966

IUPAC2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid
SMILESCC(C)C(=O)OCOC(=O)NCP(=O)(O)OCC(=O)O
InChIInChI=1S/C9H16NO9P/c1-6(2)8(13)17-5-18-9(14)10-4-20(15,16)19-3-7(11)12/h6H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H,15,16)
InChIKeyIWZXOIVXWJCUPZ-UHFFFAOYSA-N
MW313.20 g/mol
LogP0.11
Rot. Bonds8

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

2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid (PubChem CID 86757966) has the molecular formula C9H16NO9P and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid.

Molecular Properties

Compound Name2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid
PubChem CID86757966
Molecular FormulaC9H16NO9P
Molecular Weight313.20 g/mol
Exact Mass313.06
IUPAC Name2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid
SMILESCC(C)C(=O)OCOC(=O)NCP(=O)(O)OCC(=O)O
InChIInChI=1S/C9H16NO9P/c1-6(2)8(13)17-5-18-9(14)10-4-20(15,16)19-3-7(11)12/h6H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H,15,16)
InChIKeyIWZXOIVXWJCUPZ-UHFFFAOYSA-N
XLogP0.11
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid?
The IUPAC name of 2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid (CID 86757966) is 2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid.
What is the SMILES notation for 2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid?
The canonical SMILES for 2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid is CC(C)C(=O)OCOC(=O)NCP(=O)(O)OCC(=O)O.
What is the InChIKey of 2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid?
The InChIKey is IWZXOIVXWJCUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO9P/c1-6(2)8(13)17-5-18-9(14)10-4-20(15,16)19-3-7(11)12/h6H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H,15,16).
What are the key properties of 2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid?
2-[hydroxy-[(2-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid has a molecular weight of 313.20 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-methylpropanoyloxymethoxycarbonylamino)methyl]phosphoryl]oxyacetic acid is sourced from PubChem (CID 86757966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).