(5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H18N2O6S — CID 162966126

IUPAC(5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NCC[S@](=O)C1=C(C(=O)O)N2C(=O)/C(=C(\C)CO)[C@H]2C1
InChIInChI=1S/C14H18N2O6S/c1-7(6-17)11-9-5-10(23(22)4-3-15-8(2)18)12(14(20)21)16(9)13(11)19/h9,17H,3-6H2,1-2H3,(H,15,18)(H,20,21)/b11-7+/t9-,23+/m1/s1
InChIKeyIATDYGCCUJUVGA-IAUHKHSLSA-N
MW342.37 g/mol
LogP-0.91
Rot. Bonds6

About (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 162966126) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID162966126
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name(5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NCC[S@](=O)C1=C(C(=O)O)N2C(=O)/C(=C(\C)CO)[C@H]2C1
InChIInChI=1S/C14H18N2O6S/c1-7(6-17)11-9-5-10(23(22)4-3-15-8(2)18)12(14(20)21)16(9)13(11)19/h9,17H,3-6H2,1-2H3,(H,15,18)(H,20,21)/b11-7+/t9-,23+/m1/s1
InChIKeyIATDYGCCUJUVGA-IAUHKHSLSA-N
XLogP-0.91
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70575104
3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56630168
3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70525417
6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154476812
(6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56629738
(5R,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10379933
(5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601805
3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21138936
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
N-(2-methylsulfinamoylethyl)acetamide
CID 135230818
N-(2-acetamidoethyl)-2-[(2S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 96500485
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-acetamidoethyl)acetamide
CID 51260505

Frequently Asked Questions

What is the IUPAC name of (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 162966126) is (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)NCC[S@](=O)C1=C(C(=O)O)N2C(=O)/C(=C(\C)CO)[C@H]2C1.
What is the InChIKey of (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IATDYGCCUJUVGA-IAUHKHSLSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-7(6-17)11-9-5-10(23(22)4-3-15-8(2)18)12(14(20)21)16(9)13(11)19/h9,17H,3-6H2,1-2H3,(H,15,18)(H,20,21)/b11-7+/t9-,23+/m1/s1.
What are the key properties of (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E)-3-[(S)-2-acetamidoethylsulfinyl]-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 162966126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).