(3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate

C9H18NO7P — CID 140884247

IUPAC(3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESCC(=O)[C@@](CC(=O)[O-])(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C9H18NO7P/c1-7(11)9(5-8(12)13,6-10(2,3)4)17-18(14,15)16/h5-6H2,1-4H3,(H2-,12,13,14,15,16)/t9-/m1/s1
InChIKeyGYQXOQPWYMONBS-SECBINFHSA-N
MW283.22 g/mol
LogP-1.73
Rot. Bonds7

About (3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate

(3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate (PubChem CID 140884247) has the molecular formula C9H18NO7P and a molecular weight of 283.22 g/mol. Its IUPAC name is (3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate.

Molecular Properties

Compound Name(3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate
PubChem CID140884247
Molecular FormulaC9H18NO7P
Molecular Weight283.22 g/mol
Exact Mass283.08
IUPAC Name(3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate
SMILESCC(=O)[C@@](CC(=O)[O-])(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C9H18NO7P/c1-7(11)9(5-8(12)13,6-10(2,3)4)17-18(14,15)16/h5-6H2,1-4H3,(H2-,12,13,14,15,16)/t9-/m1/s1
InChIKeyGYQXOQPWYMONBS-SECBINFHSA-N
XLogP-1.73
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate
CID 139920215
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
CID 162451259
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
CID 131713488
3-acetyloxy-3-[(trimethylazaniumyl)methyl]pent-4-enoate;hydrochloride
CID 88619335
3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 175868821
5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate
CID 175847755
(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium
CID 18364704
(2-cycloheptadecyl-2-phosphonooxypropyl)-trimethylazanium
CID 156631421
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087

Frequently Asked Questions

What is the IUPAC name of (3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate?
The IUPAC name of (3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate (CID 140884247) is (3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate.
What is the SMILES notation for (3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate?
The canonical SMILES for (3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate is CC(=O)[C@@](CC(=O)[O-])(C[N+](C)(C)C)OP(=O)(O)O.
What is the InChIKey of (3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate?
The InChIKey is GYQXOQPWYMONBS-SECBINFHSA-N. The full InChI is InChI=1S/C9H18NO7P/c1-7(11)9(5-8(12)13,6-10(2,3)4)17-18(14,15)16/h5-6H2,1-4H3,(H2-,12,13,14,15,16)/t9-/m1/s1.
What are the key properties of (3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate?
(3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate has a molecular weight of 283.22 g/mol, XLogP of -1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate is sourced from PubChem (CID 140884247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).