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

C13H20N2O5S — CID 70003865

IUPAC(4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H]1C(SCOCCN)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
InChIInChI=1S/C13H20N2O5S/c1-7-9-8(2-4-16)12(17)15(9)10(13(18)19)11(7)21-6-20-5-3-14/h7-9,16H,2-6,14H2,1H3,(H,18,19)/t7-,8-,9+/m0/s1
InChIKeyGALSDAQOPYJRHM-XHNCKOQMSA-N
MW316.38 g/mol
LogP-0.19
Rot. Bonds8

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

(4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70003865) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70003865
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H]1C(SCOCCN)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
InChIInChI=1S/C13H20N2O5S/c1-7-9-8(2-4-16)12(17)15(9)10(13(18)19)11(7)21-6-20-5-3-14/h7-9,16H,2-6,14H2,1H3,(H,18,19)/t7-,8-,9+/m0/s1
InChIKeyGALSDAQOPYJRHM-XHNCKOQMSA-N
XLogP-0.19
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70001793
(4R,5S,6S)-3-[[(6R)-2-amino-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazin-6-yl]sulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67702484
(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67867066
(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)-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
6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57104783
(4R,5S,6S)-6-[(1R)-1-aminoethyl]-3-benzylsulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70367772
(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
2-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-1-methyl-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid
CID 139806864
(4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90869702
(4R,6S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 126757693
(5S,6S)-4-ethyl-6-(1-hydroxyethyl)-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70367741

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70003865) is (4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H]1C(SCOCCN)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12.
What is the InChIKey of (4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GALSDAQOPYJRHM-XHNCKOQMSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-7-9-8(2-4-16)12(17)15(9)10(13(18)19)11(7)21-6-20-5-3-14/h7-9,16H,2-6,14H2,1H3,(H,18,19)/t7-,8-,9+/m0/s1.
What are the key properties of (4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of -0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70003865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).