N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide

C8H16NO8P — CID 88802853

IUPACN-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide
SMILESCCOC(=O)C(C)[N+]([O-])(CC(=O)O)CP(=O)(O)O
InChIInChI=1S/C8H16NO8P/c1-3-17-8(12)6(2)9(13,4-7(10)11)5-18(14,15)16/h6H,3-5H2,1-2H3,(H,10,11)(H2,14,15,16)
InChIKeyDZIHAQZXDUURBX-UHFFFAOYSA-N
MW285.19 g/mol
LogP-0.53
Rot. Bonds7

About N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide

N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide (PubChem CID 88802853) has the molecular formula C8H16NO8P and a molecular weight of 285.19 g/mol. Its IUPAC name is N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide.

Molecular Properties

Compound NameN-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide
PubChem CID88802853
Molecular FormulaC8H16NO8P
Molecular Weight285.19 g/mol
Exact Mass285.06
IUPAC NameN-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide
SMILESCCOC(=O)C(C)[N+]([O-])(CC(=O)O)CP(=O)(O)O
InChIInChI=1S/C8H16NO8P/c1-3-17-8(12)6(2)9(13,4-7(10)11)5-18(14,15)16/h6H,3-5H2,1-2H3,(H,10,11)(H2,14,15,16)
InChIKeyDZIHAQZXDUURBX-UHFFFAOYSA-N
XLogP-0.53
TPSA144.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

2-hydroxy-2-oxo-N-(phosphonomethyl)-N-(1-pyrrolidin-1-ylethyl)ethanamine oxide
CID 88802537
N-(carboxymethyl)-N-(phosphonomethyl)decan-1-amine oxide
CID 22754450
[(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium
CID 100930831
(6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid
CID 57016726
N-[(3-ethoxycarbonylphenyl)methyl]-2-hydroxy-2-oxo-N-(phosphonomethyl)ethanamine oxide
CID 22754471
[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid
CID 95731877
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
triethyl butane-1,1,2-tricarboxylate
CID 21331229
N-(carboxymethyl)-2-hydroxy-N-methyl-2-oxo-1-phosphonoethanamine oxide
CID 91004191
(1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid
CID 87313446
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl 3-amino-2-ethylbutanoate
CID 123616344

Frequently Asked Questions

What is the IUPAC name of N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide?
The IUPAC name of N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide (CID 88802853) is N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide.
What is the SMILES notation for N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide?
The canonical SMILES for N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide is CCOC(=O)C(C)[N+]([O-])(CC(=O)O)CP(=O)(O)O.
What is the InChIKey of N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide?
The InChIKey is DZIHAQZXDUURBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO8P/c1-3-17-8(12)6(2)9(13,4-7(10)11)5-18(14,15)16/h6H,3-5H2,1-2H3,(H,10,11)(H2,14,15,16).
What are the key properties of N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide?
N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide has a molecular weight of 285.19 g/mol, XLogP of -0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(carboxymethyl)-1-ethoxy-1-oxo-N-(phosphonomethyl)propan-2-amine oxide is sourced from PubChem (CID 88802853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).