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

C18H32ClN3O7S — CID 10205406

IUPAC4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride
SMILESCC(=O)N[C@@H](CSC(=O)CC1(CN)CCCCC1)C(=O)OCCCCO[N+](=O)[O-].Cl
InChIInChI=1S/C18H31N3O7S.ClH/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);1H/t15-;/m0./s1
InChIKeyXHONATBMZIABFH-RSAXXLAASA-N
MW469.99 g/mol
LogP2.00
Rot. Bonds13

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

4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride (PubChem CID 10205406) has the molecular formula C18H32ClN3O7S and a molecular weight of 469.99 g/mol. Its IUPAC name is 4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Name4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride
PubChem CID10205406
Molecular FormulaC18H32ClN3O7S
Molecular Weight469.99 g/mol
Exact Mass469.16
IUPAC Name4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride
SMILESCC(=O)N[C@@H](CSC(=O)CC1(CN)CCCCC1)C(=O)OCCCCO[N+](=O)[O-].Cl
InChIInChI=1S/C18H31N3O7S.ClH/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);1H/t15-;/m0./s1
InChIKeyXHONATBMZIABFH-RSAXXLAASA-N
XLogP2.00
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride?
The IUPAC name of 4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride (CID 10205406) is 4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride.
What is the SMILES notation for 4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride?
The canonical SMILES for 4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride is CC(=O)N[C@@H](CSC(=O)CC1(CN)CCCCC1)C(=O)OCCCCO[N+](=O)[O-].Cl.
What is the InChIKey of 4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride?
The InChIKey is XHONATBMZIABFH-RSAXXLAASA-N. The full InChI is InChI=1S/C18H31N3O7S.ClH/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);1H/t15-;/m0./s1.
What are the key properties of 4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride?
4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride has a molecular weight of 469.99 g/mol, XLogP of 2.00, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl (2R)-2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate;hydrochloride is sourced from PubChem (CID 10205406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).