4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate

C15H24N4O13S — CID 59287512

IUPAC4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate
SMILESO=C(CCCO[N+](=O)[O-])NC(CSC(=O)CCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C15H24N4O13S/c20-13(5-3-9-31-18(25)26)16-12(11-33-14(21)6-4-10-32-19(27)28)15(22)29-7-1-2-8-30-17(23)24/h12H,1-11H2,(H,16,20)
InChIKeyHZLLFMPXMAOQHY-UHFFFAOYSA-N
MW500.44 g/mol
LogP0.24
Rot. Bonds20

About 4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate

4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate (PubChem CID 59287512) has the molecular formula C15H24N4O13S and a molecular weight of 500.44 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate
PubChem CID59287512
Molecular FormulaC15H24N4O13S
Molecular Weight500.44 g/mol
Exact Mass500.11
IUPAC Name4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate
SMILESO=C(CCCO[N+](=O)[O-])NC(CSC(=O)CCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C15H24N4O13S/c20-13(5-3-9-31-18(25)26)16-12(11-33-14(21)6-4-10-32-19(27)28)15(22)29-7-1-2-8-30-17(23)24/h12H,1-11H2,(H,16,20)
InChIKeyHZLLFMPXMAOQHY-UHFFFAOYSA-N
XLogP0.24
TPSA229.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate
CID 143078531
4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate
CID 143381173
4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate
CID 58840962
methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate
CID 531529
4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride
CID 10184882
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid
CID 59287637
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 87843932
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
4-nitrooxybutyl (2S)-1-[(2S)-2-methyl-3-[2-(5-nitrooxypentanoylamino)acetyl]sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 58787756
4-nitrooxybutyl (2S)-1-[(2S)-3-hexanoylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787726
bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
CID 58165121

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate?
The IUPAC name of 4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate (CID 59287512) is 4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate.
What is the SMILES notation for 4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate?
The canonical SMILES for 4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate is O=C(CCCO[N+](=O)[O-])NC(CSC(=O)CCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate?
The InChIKey is HZLLFMPXMAOQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O13S/c20-13(5-3-9-31-18(25)26)16-12(11-33-14(21)6-4-10-32-19(27)28)15(22)29-7-1-2-8-30-17(23)24/h12H,1-11H2,(H,16,20).
What are the key properties of 4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate?
4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate has a molecular weight of 500.44 g/mol, XLogP of 0.24, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate is sourced from PubChem (CID 59287512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).