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

2-methylpropyl [(2R)-2-acetamido-3-(2-nitrooxyethylamino)-3-oxopropyl]sulfanylformate
CID 44285032
ethyl [(2R)-2-acetamido-3-(2-nitrooxyethylamino)-3-oxopropyl]sulfanylformate
CID 44285433
ethyl (2S)-2-[(2S)-2-aminopropanamido]-4-(methylsulfanyl)butanoate
CID 44390844
pivaloyl-S-(N'-acetylalanyl)-cysteine ethyl ester
CID 164458
S,N-diacetylcysteine monoethyl ester
CID 9837558
N-acetyl-L-methionine ethyl ester
CID 7018240
2-(2-Amino-acetylamino)-4-methylsulfanyl-butyric acid ethyl ester
CID 650789
Ethyl N-acetylmethioninate
CID 589301
n,s-Dipropionyl cysteine ethyl ester
CID 11499902
Dimethyl 3,3'-thiobis(2-acetamidopropanoate)
CID 134688967
propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate
CID 134990661
n-Acetylmethionine ethyl ester
CID 7062412

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).