(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride

C10H19ClN2O7 — CID 11162833

IUPAC(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride
SMILESCC(C)(COC(=O)CC[C@H](N)C(=O)O)CO[N+](=O)[O-].Cl
InChIInChI=1S/C10H18N2O7.ClH/c1-10(2,6-19-12(16)17)5-18-8(13)4-3-7(11)9(14)15;/h7H,3-6,11H2,1-2H3,(H,14,15);1H/t7-;/m0./s1
InChIKeyVRBGWFOWXYWRSP-FJXQXJEOSA-N
MW314.72 g/mol
LogP0.38
Rot. Bonds9

About (2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride

(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride (PubChem CID 11162833) has the molecular formula C10H19ClN2O7 and a molecular weight of 314.72 g/mol. Its IUPAC name is (2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride
PubChem CID11162833
Molecular FormulaC10H19ClN2O7
Molecular Weight314.72 g/mol
Exact Mass314.09
IUPAC Name(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride
SMILESCC(C)(COC(=O)CC[C@H](N)C(=O)O)CO[N+](=O)[O-].Cl
InChIInChI=1S/C10H18N2O7.ClH/c1-10(2,6-19-12(16)17)5-18-8(13)4-3-7(11)9(14)15;/h7H,3-6,11H2,1-2H3,(H,14,15);1H/t7-;/m0./s1
InChIKeyVRBGWFOWXYWRSP-FJXQXJEOSA-N
XLogP0.38
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-nitrooxy-2-(nitrooxymethyl)-2-(2-oxopropanoylamino)propoxy]-5-oxopentanoic acid
CID 11235239
(2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 87695440
2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid
CID 143025545
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
2-amino-4-nitrooxybutanoic acid;nitric acid
CID 87110695
(2S)-2-amino-5-methylsulfonyloxy-5-oxopentanoic acid
CID 87765062
(2S)-2-amino-5-[3-(diethylamino)-2,3-dioxopropoxy]-5-oxopentanoic acid
CID 11281081
(2S)-2-amino-5-dihydroxysilyloxy-5-oxopentanoic acid
CID 175519244
(2S)-2,5-diamino-5-oxopentanoic acid;tris(nitric acid)
CID 86628847
1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58812436
(2S)-2-amino-5-(1-carboxyethoxy)-5-oxopentanoic acid
CID 54458839
(2S)-2-aminopentanedioic acid;ditert-butyl carbonate;hydrochloride
CID 172690436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride (CID 11162833) is (2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride is CC(C)(COC(=O)CC[C@H](N)C(=O)O)CO[N+](=O)[O-].Cl.
What is the InChIKey of (2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride?
The InChIKey is VRBGWFOWXYWRSP-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H18N2O7.ClH/c1-10(2,6-19-12(16)17)5-18-8(13)4-3-7(11)9(14)15;/h7H,3-6,11H2,1-2H3,(H,14,15);1H/t7-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride?
(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride has a molecular weight of 314.72 g/mol, XLogP of 0.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 11162833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).