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

C12H18N2O4S — CID 13206760

IUPAC(5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@H]12
InChIInChI=1S/C12H18N2O4S/c1-12(2,18)8-6-5-7(19-4-3-13)9(11(16)17)14(6)10(8)15/h6,8,18H,3-5,13H2,1-2H3,(H,16,17)/t6-,8+/m1/s1
InChIKeyBDFSAPUMUKBMOW-SVRRBLITSA-N
MW286.35 g/mol
LogP-0.02
Rot. Bonds5

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

(5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 13206760) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID13206760
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@H]12
InChIInChI=1S/C12H18N2O4S/c1-12(2,18)8-6-5-7(19-4-3-13)9(11(16)17)14(6)10(8)15/h6,8,18H,3-5,13H2,1-2H3,(H,16,17)/t6-,8+/m1/s1
InChIKeyBDFSAPUMUKBMOW-SVRRBLITSA-N
XLogP-0.02
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 ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70579051
(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
3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15573329
(5R)-6-(2-hydroxypropan-2-yl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787708
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 12834806
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70596189
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70534277
(5R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 6851735

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 13206760) is (5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)(O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@H]12.
What is the InChIKey of (5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BDFSAPUMUKBMOW-SVRRBLITSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,18)8-6-5-7(19-4-3-13)9(11(16)17)14(6)10(8)15/h6,8,18H,3-5,13H2,1-2H3,(H,16,17)/t6-,8+/m1/s1.
What are the key properties of (5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 13206760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).