4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate

C18H31N3O7S — CID 58840962

IUPAC4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate
SMILESCC(=O)NC(CSC(=O)CC1(CN)CCCCC1)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C18H31N3O7S/c1-14(22)20-15(17(24)27-9-5-6-10-28-21(25)26)12-29-16(23)11-18(13-19)7-3-2-4-8-18/h15H,2-13,19H2,1H3,(H,20,22)
InChIKeyTVZIHFXYLUCAJT-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.58
Rot. Bonds13

About 4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate

4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate (PubChem CID 58840962) has the molecular formula C18H31N3O7S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate
PubChem CID58840962
Molecular FormulaC18H31N3O7S
Molecular Weight433.53 g/mol
Exact Mass433.19
IUPAC Name4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate
SMILESCC(=O)NC(CSC(=O)CC1(CN)CCCCC1)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C18H31N3O7S/c1-14(22)20-15(17(24)27-9-5-6-10-28-21(25)26)12-29-16(23)11-18(13-19)7-3-2-4-8-18/h15H,2-13,19H2,1H3,(H,20,22)
InChIKeyTVZIHFXYLUCAJT-UHFFFAOYSA-N
XLogP1.58
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride
CID 10205406
4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate
CID 10205407
4-Nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride
CID 161001850

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate?
The IUPAC name of 4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate (CID 58840962) is 4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate.
What is the SMILES notation for 4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate?
The canonical SMILES for 4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate is CC(=O)NC(CSC(=O)CC1(CN)CCCCC1)C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate?
The InChIKey is TVZIHFXYLUCAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O7S/c1-14(22)20-15(17(24)27-9-5-6-10-28-21(25)26)12-29-16(23)11-18(13-19)7-3-2-4-8-18/h15H,2-13,19H2,1H3,(H,20,22).
What are the key properties of 4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate?
4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate has a molecular weight of 433.53 g/mol, XLogP of 1.58, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate is sourced from PubChem (CID 58840962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).