4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate

C10H18N2O6S — CID 143078531

IUPAC4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate
SMILESCSCC(NC(C)=O)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C10H18N2O6S/c1-8(13)11-9(7-19-2)10(14)17-5-3-4-6-18-12(15)16/h9H,3-7H2,1-2H3,(H,11,13)
InChIKeyDHBBXKGIQRPFMD-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.39
Rot. Bonds10

About 4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate

4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate (PubChem CID 143078531) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate
PubChem CID143078531
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate
SMILESCSCC(NC(C)=O)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C10H18N2O6S/c1-8(13)11-9(7-19-2)10(14)17-5-3-4-6-18-12(15)16/h9H,3-7H2,1-2H3,(H,11,13)
InChIKeyDHBBXKGIQRPFMD-UHFFFAOYSA-N
XLogP0.39
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-nitrooxybutyl 2-acetamido-3-[2-[1-(aminomethyl)cyclohexyl]acetyl]sulfanylpropanoate
CID 58840962
4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride
CID 10184882
4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate
CID 59287512
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 87843932
propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate
CID 177062957
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate
CID 143381173
4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate
CID 20768093
bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
CID 58165121
4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid
CID 89078958
dodecyl (2R)-2-acetamido-3-selanylpropanoate
CID 154057509

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate?
The IUPAC name of 4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate (CID 143078531) is 4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate.
What is the SMILES notation for 4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate?
The canonical SMILES for 4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate is CSCC(NC(C)=O)C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate?
The InChIKey is DHBBXKGIQRPFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S/c1-8(13)11-9(7-19-2)10(14)17-5-3-4-6-18-12(15)16/h9H,3-7H2,1-2H3,(H,11,13).
What are the key properties of 4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate?
4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate has a molecular weight of 294.33 g/mol, XLogP of 0.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate is sourced from PubChem (CID 143078531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).