ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate

C9H14N2O6S — CID 150435965

IUPACethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate
SMILESCCOC(=O)[C@H](CSC(C)=O)NC(=O)C[N+](=O)[O-]
InChIInChI=1S/C9H14N2O6S/c1-3-17-9(14)7(5-18-6(2)12)10-8(13)4-11(15)16/h7H,3-5H2,1-2H3,(H,10,13)/t7-/m0/s1
InChIKeyHKTKYPZCSJBZET-ZETCQYMHSA-N
MW278.29 g/mol
LogP-0.41
Rot. Bonds7

About ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate

ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate (PubChem CID 150435965) has the molecular formula C9H14N2O6S and a molecular weight of 278.29 g/mol. Its IUPAC name is ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate
PubChem CID150435965
Molecular FormulaC9H14N2O6S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Nameethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate
SMILESCCOC(=O)[C@H](CSC(C)=O)NC(=O)C[N+](=O)[O-]
InChIInChI=1S/C9H14N2O6S/c1-3-17-9(14)7(5-18-6(2)12)10-8(13)4-11(15)16/h7H,3-5H2,1-2H3,(H,10,13)/t7-/m0/s1
InChIKeyHKTKYPZCSJBZET-ZETCQYMHSA-N
XLogP-0.41
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate
CID 15838992
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
ethyl 3-acetylsulfanyl-2-aminopropanoate
CID 78146596
ethyl 3-acetylsulfanyl-2-methylpropanoate;ethyl 2-methylprop-2-enoate
CID 160770913
ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
CID 131734148
4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid
CID 108814338
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate
CID 145289262
propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate
CID 129026438
ethyl 2-[(2-chloroacetyl)amino]pentanoate
CID 176548507
S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
CID 21122768

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate?
The IUPAC name of ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate (CID 150435965) is ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate.
What is the SMILES notation for ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate?
The canonical SMILES for ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate is CCOC(=O)[C@H](CSC(C)=O)NC(=O)C[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate?
The InChIKey is HKTKYPZCSJBZET-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O6S/c1-3-17-9(14)7(5-18-6(2)12)10-8(13)4-11(15)16/h7H,3-5H2,1-2H3,(H,10,13)/t7-/m0/s1.
What are the key properties of ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate?
ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate has a molecular weight of 278.29 g/mol, XLogP of -0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate is sourced from PubChem (CID 150435965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).