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

C9H12N2O4S2 — CID 70530154

IUPAC(5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNCCSC1=C(C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1
InChIInChI=1S/C9H12N2O4S2/c10-1-2-16-9-5(8(14)15)11-6(13)4(3-12)7(11)17-9/h4,7,12H,1-3,10H2,(H,14,15)/t4-,7-/m1/s1
InChIKeyBTIBWMKNOQDTJQ-CLZZGJSISA-N
MW276.34 g/mol
LogP-0.54
Rot. Bonds5

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

(5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70530154) has the molecular formula C9H12N2O4S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70530154
Molecular FormulaC9H12N2O4S2
Molecular Weight276.34 g/mol
Exact Mass276.02
IUPAC Name(5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNCCSC1=C(C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1
InChIInChI=1S/C9H12N2O4S2/c10-1-2-16-9-5(8(14)15)11-6(13)4(3-12)7(11)17-9/h4,7,12H,1-3,10H2,(H,14,15)/t4-,7-/m1/s1
InChIKeyBTIBWMKNOQDTJQ-CLZZGJSISA-N
XLogP-0.54
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15573329
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
(5R,6S)-3-[[[(2R)-2-aminopropanoyl]amino]methyl]-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70462425
(5R,6S)-3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344801
3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344800
(5R,6S)-6-(hydroxymethyl)-3-imidazol-1-yl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70492500
(5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70535831
(5R,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22838398
(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154417712
(5R)-3-(2-amino-2-methylpropyl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70534611
(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70419710

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70530154) is (5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is NCCSC1=C(C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1.
What is the InChIKey of (5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BTIBWMKNOQDTJQ-CLZZGJSISA-N. The full InChI is InChI=1S/C9H12N2O4S2/c10-1-2-16-9-5(8(14)15)11-6(13)4(3-12)7(11)17-9/h4,7,12H,1-3,10H2,(H,14,15)/t4-,7-/m1/s1.
What are the key properties of (5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70530154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).