N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide

C5H10NO8P — CID 91004191

IUPACN-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide
SMILESC[N+]([O-])(CC(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C5H10NO8P/c1-6(11,2-3(7)8)4(5(9)10)15(12,13)14/h4H,2H2,1H3,(H,7,8)(H,9,10)(H2,12,13,14)
InChIKeySCTNCQWZFRLEIV-UHFFFAOYSA-N
MW243.11 g/mol
LogP-1.40
Rot. Bonds5

About N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide

N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide (PubChem CID 91004191) has the molecular formula C5H10NO8P and a molecular weight of 243.11 g/mol. Its IUPAC name is N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide.

Molecular Properties

Compound NameN-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide
PubChem CID91004191
Molecular FormulaC5H10NO8P
Molecular Weight243.11 g/mol
Exact Mass243.01
IUPAC NameN-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide
SMILESC[N+]([O-])(CC(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C5H10NO8P/c1-6(11,2-3(7)8)4(5(9)10)15(12,13)14/h4H,2H2,1H3,(H,7,8)(H,9,10)(H2,12,13,14)
InChIKeySCTNCQWZFRLEIV-UHFFFAOYSA-N
XLogP-1.40
TPSA155.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide?
The IUPAC name of N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide (CID 91004191) is N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide.
What is the SMILES notation for N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide?
The canonical SMILES for N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide is C[N+]([O-])(CC(=O)O)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide?
The InChIKey is SCTNCQWZFRLEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO8P/c1-6(11,2-3(7)8)4(5(9)10)15(12,13)14/h4H,2H2,1H3,(H,7,8)(H,9,10)(H2,12,13,14).
What are the key properties of N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide?
N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide has a molecular weight of 243.11 g/mol, XLogP of -1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide is sourced from PubChem (CID 91004191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).