(2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride

C13H25Cl2N3O7 — CID 69332828

IUPAC(2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](CCC(=O)OCCCN1CCC(O[N+](=O)[O-])CC1)C(=O)O
InChIInChI=1S/C13H23N3O7.2ClH/c14-11(13(18)19)2-3-12(17)22-9-1-6-15-7-4-10(5-8-15)23-16(20)21;;/h10-11H,1-9,14H2,(H,18,19);2*1H/t11-;;/m0../s1
InChIKeyQGIXQYDIHLAUDP-IDMXKUIJSA-N
MW406.26 g/mol
LogP0.63
Rot. Bonds10

About (2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride

(2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride (PubChem CID 69332828) has the molecular formula C13H25Cl2N3O7 and a molecular weight of 406.26 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride
PubChem CID69332828
Molecular FormulaC13H25Cl2N3O7
Molecular Weight406.26 g/mol
Exact Mass405.11
IUPAC Name(2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](CCC(=O)OCCCN1CCC(O[N+](=O)[O-])CC1)C(=O)O
InChIInChI=1S/C13H23N3O7.2ClH/c14-11(13(18)19)2-3-12(17)22-9-1-6-15-7-4-10(5-8-15)23-16(20)21;;/h10-11H,1-9,14H2,(H,18,19);2*1H/t11-;;/m0../s1
InChIKeyQGIXQYDIHLAUDP-IDMXKUIJSA-N
XLogP0.63
TPSA145.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-nitrooxypiperidin-1-yl)-5-oxopentanoic acid
CID 72979312
(2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid
CID 11269097
6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid
CID 69104570
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
dipotassium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175019891
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
(2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride
CID 11314297
potassium;sodium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175396925
2-amino-4-(3-methoxypyrrolidin-1-yl)butanoic acid
CID 103537951
(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride
CID 11162833
[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl] nitrate
CID 58812433
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride (CID 69332828) is (2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride is Cl.Cl.N[C@@H](CCC(=O)OCCCN1CCC(O[N+](=O)[O-])CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride?
The InChIKey is QGIXQYDIHLAUDP-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H23N3O7.2ClH/c14-11(13(18)19)2-3-12(17)22-9-1-6-15-7-4-10(5-8-15)23-16(20)21;;/h10-11H,1-9,14H2,(H,18,19);2*1H/t11-;;/m0../s1.
What are the key properties of (2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride?
(2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride has a molecular weight of 406.26 g/mol, XLogP of 0.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride is sourced from PubChem (CID 69332828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).