7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H26N2O4S2 — CID 21129370

IUPAC7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCC/C=C/C1=C(C(=O)O)N2C(=O)C(NC(=O)CSC)C2SC1
InChIInChI=1S/C18H26N2O4S2/c1-3-4-5-6-7-8-9-12-10-26-17-14(19-13(21)11-25-2)16(22)20(17)15(12)18(23)24/h8-9,14,17H,3-7,10-11H2,1-2H3,(H,19,21)(H,23,24)/b9-8+
InChIKeyGFZFDGKTIXASJZ-CMDGGOBGSA-N
MW398.55 g/mol
LogP2.61
Rot. Bonds10

About 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 21129370) has the molecular formula C18H26N2O4S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID21129370
Molecular FormulaC18H26N2O4S2
Molecular Weight398.55 g/mol
Exact Mass398.13
IUPAC Name7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCC/C=C/C1=C(C(=O)O)N2C(=O)C(NC(=O)CSC)C2SC1
InChIInChI=1S/C18H26N2O4S2/c1-3-4-5-6-7-8-9-12-10-26-17-14(19-13(21)11-25-2)16(22)20(17)15(12)18(23)24/h8-9,14,17H,3-7,10-11H2,1-2H3,(H,19,21)(H,23,24)/b9-8+
InChIKeyGFZFDGKTIXASJZ-CMDGGOBGSA-N
XLogP2.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70445909
(6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54424955
(6S,7R)-7-[[5-carboxy-5-(octanoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814230
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(Z)-pent-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14052463
(6R)-7-formamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88815718
(6R)-7-acetamido-3-methylsulfanylcarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88844697
(6R,7R)-7-[[2-(2-carboxyphenyl)acetyl]amino]-3-[(E)-ethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820322
(7R)-3-[(E)-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11295548
(6R,7R)-7-amino-3-[(Z)-4-carbamoyloxybut-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139643831
(6S)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18650185
(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54096352
(6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54092501

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 21129370) is 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCC/C=C/C1=C(C(=O)O)N2C(=O)C(NC(=O)CSC)C2SC1.
What is the InChIKey of 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GFZFDGKTIXASJZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-3-4-5-6-7-8-9-12-10-26-17-14(19-13(21)11-25-2)16(22)20(17)15(12)18(23)24/h8-9,14,17H,3-7,10-11H2,1-2H3,(H,19,21)(H,23,24)/b9-8+.
What are the key properties of 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 398.55 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylsulfanylacetyl)amino]-3-[(E)-oct-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 21129370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).