4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H18N2O4S — CID 10401743

IUPAC4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSC1=C(C(=O)O)N2C(=O)C(C(C)O)C2C1CCN
InChIInChI=1S/C12H18N2O4S/c1-5(15)7-8-6(3-4-13)10(19-2)9(12(17)18)14(8)11(7)16/h5-8,15H,3-4,13H2,1-2H3,(H,17,18)
InChIKeyHKPRAVYTOWDTQH-UHFFFAOYSA-N
MW286.35 g/mol
LogP-0.17
Rot. Bonds5

About 4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10401743) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10401743
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSC1=C(C(=O)O)N2C(=O)C(C(C)O)C2C1CCN
InChIInChI=1S/C12H18N2O4S/c1-5(15)7-8-6(3-4-13)10(19-2)9(12(17)18)14(8)11(7)16/h5-8,15H,3-4,13H2,1-2H3,(H,17,18)
InChIKeyHKPRAVYTOWDTQH-UHFFFAOYSA-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

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Related Compounds

(5S,6S)-4-ethyl-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70367741
(4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22877520
(4R,5S,6S)-4-(2-aminoethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-2-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67943243
(4R,5S,6S)-3-[(3S,5R)-5-(1-aminopropan-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70277914
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(4S,5R,6S)-4-(5-aminopentyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10070283
(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20639564
(4R,5S,6S)-3-(3-aminocyclobutyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261328
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4R,5S,6S)-3-[(3S,5S)-5-(2-aminoethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67867052
(4R,5S,6S)-3-(1,3-diaminopropan-2-yloxy)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139637339
(4R,5S,6S)-3-[(3S,5R)-5-[(2S)-4-amino-2-hydroxybutyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10834767

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10401743) is 4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSC1=C(C(=O)O)N2C(=O)C(C(C)O)C2C1CCN.
What is the InChIKey of 4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is HKPRAVYTOWDTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-5(15)7-8-6(3-4-13)10(19-2)9(12(17)18)14(8)11(7)16/h5-8,15H,3-4,13H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-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 4-(2-aminoethyl)-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10401743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).