(2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid

C14H25N3O7 — CID 11269097

IUPAC(2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)OCCCN1CCCC(CO[N+](=O)[O-])C1)C(=O)O
InChIInChI=1S/C14H25N3O7/c15-12(14(19)20)4-5-13(18)23-8-2-7-16-6-1-3-11(9-16)10-24-17(21)22/h11-12H,1-10,15H2,(H,19,20)/t11?,12-/m0/s1
InChIKeyLHEQBUCQAUUGMD-KIYNQFGBSA-N
MW347.37 g/mol
LogP0.03
Rot. Bonds11

About (2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid

(2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid (PubChem CID 11269097) has the molecular formula C14H25N3O7 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid
PubChem CID11269097
Molecular FormulaC14H25N3O7
Molecular Weight347.37 g/mol
Exact Mass347.17
IUPAC Name(2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)OCCCN1CCCC(CO[N+](=O)[O-])C1)C(=O)O
InChIInChI=1S/C14H25N3O7/c15-12(14(19)20)4-5-13(18)23-8-2-7-16-6-1-3-11(9-16)10-24-17(21)22/h11-12H,1-10,15H2,(H,19,20)/t11?,12-/m0/s1
InChIKeyLHEQBUCQAUUGMD-KIYNQFGBSA-N
XLogP0.03
TPSA145.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.03
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

(2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride
CID 69332828
4-[3-(methoxymethyl)piperidin-1-yl]butanehydrazide
CID 106589698
2-amino-5-[2-(hydroxymethyl)-3-nitrooxypropoxy]-5-oxopentanoic acid
CID 143025545
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
5-[3-(methoxymethyl)piperidin-1-yl]pentan-2-ol
CID 103274720
(2S)-2-amino-5-(2,2-dimethyl-3-nitrooxypropoxy)-5-oxopentanoic acid;hydrochloride
CID 11162833
[(3R)-1-(3-methoxypropyl)piperidin-3-yl]methanol
CID 129367340
5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid
CID 69107285
2-amino-4-nitrooxybutanoic acid;nitric acid
CID 87110695
2-amino-5-(4-nitrooxypiperidin-1-yl)-5-oxopentanoic acid
CID 72979312
(2S)-2-amino-4-(cyclobutylmethoxy)butanoic acid
CID 165445623
3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 110185187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid (CID 11269097) is (2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid is N[C@@H](CCC(=O)OCCCN1CCCC(CO[N+](=O)[O-])C1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid?
The InChIKey is LHEQBUCQAUUGMD-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H25N3O7/c15-12(14(19)20)4-5-13(18)23-8-2-7-16-6-1-3-11(9-16)10-24-17(21)22/h11-12H,1-10,15H2,(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid?
(2S)-2-amino-5-[3-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 0.03, 11 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-[3-(nitrooxymethyl)piperidin-1-yl]propoxy]-5-oxopentanoic acid is sourced from PubChem (CID 11269097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).