2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid

C9H16N2O8 — CID 143025545

IUPAC2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid
SMILESNC(CCC(=O)OCC(CO)CO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H16N2O8/c10-7(9(14)15)1-2-8(13)18-4-6(3-12)5-19-11(16)17/h6-7,12H,1-5,10H2,(H,14,15)
InChIKeyCJZGKNZXWGNVOM-UHFFFAOYSA-N
MW280.23 g/mol
LogP-1.46
Rot. Bonds10

About 2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid

2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid (PubChem CID 143025545) has the molecular formula C9H16N2O8 and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid
PubChem CID143025545
Molecular FormulaC9H16N2O8
Molecular Weight280.23 g/mol
Exact Mass280.09
IUPAC Name2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid
SMILESNC(CCC(=O)OCC(CO)CO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H16N2O8/c10-7(9(14)15)1-2-8(13)18-4-6(3-12)5-19-11(16)17/h6-7,12H,1-5,10H2,(H,14,15)
InChIKeyCJZGKNZXWGNVOM-UHFFFAOYSA-N
XLogP-1.46
TPSA162.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride
CID 11162833
2-amino-4-nitrooxybutanoic acid;nitric acid
CID 87110695
(2S)-2-amino-5-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid
CID 11235239
(2S)-2-amino-5-dihydroxysilyloxy-5-oxopentanoic acid
CID 175519244
(2S)-2,5-diamino-5-oxopentanoic acid;tris(nitric acid)
CID 86628847
(2S)-2-amino-3-hydroxypropanoic acid;nitric acid
CID 172852587
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
(2S)-2-amino-5-methylsulfonyloxy-5-oxopentanoic acid
CID 87765062
(2S)-2-amino-5-(cyanomethoxy)-5-oxopentanoic acid
CID 87638032
2-amino-3-hydroxypropanoic acid;azane;nitric acid
CID 173259395
(2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid
CID 11269097
disodium;(2S)-2-amino-5-[(4S)-4-amino-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-5-oxopentanoyl]oxy-5-oxopentanoic acid;hydride
CID 173377229

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid (CID 143025545) is 2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid is NC(CCC(=O)OCC(CO)CO[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid?
The InChIKey is CJZGKNZXWGNVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O8/c10-7(9(14)15)1-2-8(13)18-4-6(3-12)5-19-11(16)17/h6-7,12H,1-5,10H2,(H,14,15).
What are the key properties of 2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid?
2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid has a molecular weight of 280.23 g/mol, XLogP of -1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid is sourced from PubChem (CID 143025545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).