(4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H18N2O4S — CID 10356661

IUPAC(4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)[C@H](C)[C@H]12
InChIInChI=1S/C12H18N2O4S/c1-5-8-7(6(2)15)11(16)14(8)9(12(17)18)10(5)19-4-3-13/h5-8,15H,3-4,13H2,1-2H3,(H,17,18)/t5-,6-,7-,8-/m1/s1
InChIKeyLJSXRKPRIVMADK-WCTZXXKLSA-N
MW286.35 g/mol
LogP-0.17
Rot. Bonds5

About (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10356661) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10356661
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)[C@H](C)[C@H]12
InChIInChI=1S/C12H18N2O4S/c1-5-8-7(6(2)15)11(16)14(8)9(12(17)18)10(5)19-4-3-13/h5-8,15H,3-4,13H2,1-2H3,(H,17,18)/t5-,6-,7-,8-/m1/s1
InChIKeyLJSXRKPRIVMADK-WCTZXXKLSA-N
XLogP-0.17
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10356661) is (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LJSXRKPRIVMADK-WCTZXXKLSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-5-8-7(6(2)15)11(16)14(8)9(12(17)18)10(5)19-4-3-13/h5-8,15H,3-4,13H2,1-2H3,(H,17,18)/t5-,6-,7-,8-/m1/s1.
What are the key properties of (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10356661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).