(2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate

C13H13NO7-2 — CID 6997671

IUPAC(2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate
SMILESO=C([O-])CC[C@@H](NOC(=O)COc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H15NO7/c15-11(16)7-6-10(13(18)19)14-21-12(17)8-20-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,15,16)(H,18,19)/p-2/t10-/m1/s1
InChIKeyHZJHIWLUMRVYDG-SNVBAGLBSA-L
MW295.25 g/mol
LogP-2.24
Rot. Bonds9

About (2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate

(2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate (PubChem CID 6997671) has the molecular formula C13H13NO7-2 and a molecular weight of 295.25 g/mol. Its IUPAC name is (2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate.

Molecular Properties

Compound Name(2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate
PubChem CID6997671
Molecular FormulaC13H13NO7-2
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name(2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate
SMILESO=C([O-])CC[C@@H](NOC(=O)COc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H15NO7/c15-11(16)7-6-10(13(18)19)14-21-12(17)8-20-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,15,16)(H,18,19)/p-2/t10-/m1/s1
InChIKeyHZJHIWLUMRVYDG-SNVBAGLBSA-L
XLogP-2.24
TPSA127.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015
4-oxo-4-[2-(2-phenoxyacetyl)hydrazinyl]butanoate
CID 7027212
5-methoxy-5-oxo-2-[(2-phenoxyacetyl)amino]pentanoic acid
CID 82780603
(2-phenoxyacetyl) butanoate
CID 91385395
propan-2-yl 2-phenoxyacetate
CID 11367560
2-oxo-3-phenoxypropanoic acid
CID 18994126
methyl 2-phenoxyethaneperoxoate
CID 57363881
sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 23678918
4-oxo-4-(2-phenoxyethylamino)butanoate
CID 9156478
2-phenoxyacetic acid;titanium
CID 174896747
dimethyl 2-(phenoxymethylamino)pentanedioate
CID 70841447
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate?
The IUPAC name of (2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate (CID 6997671) is (2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate.
What is the SMILES notation for (2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate?
The canonical SMILES for (2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate is O=C([O-])CC[C@@H](NOC(=O)COc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate?
The InChIKey is HZJHIWLUMRVYDG-SNVBAGLBSA-L. The full InChI is InChI=1S/C13H15NO7/c15-11(16)7-6-10(13(18)19)14-21-12(17)8-20-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,15,16)(H,18,19)/p-2/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate?
(2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate has a molecular weight of 295.25 g/mol, XLogP of -2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-phenoxyacetyl)oxyamino]pentanedioate is sourced from PubChem (CID 6997671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).