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

C12H18N2O4S2 — CID 70512886

IUPAC(5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSCC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@@H]2S1
InChIInChI=1S/C12H18N2O4S2/c1-5(15)7-10(16)14-8(12(17)18)9(20-11(7)14)6(13)3-4-19-2/h5-7,11,15H,3-4,13H2,1-2H3,(H,17,18)/t5?,6-,7+,11+/m1/s1
InChIKeyBKEZMVHISYYHTL-WRWSIIAISA-N
MW318.42 g/mol
LogP0.28
Rot. Bonds6

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

(5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70512886) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70512886
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name(5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSCC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@@H]2S1
InChIInChI=1S/C12H18N2O4S2/c1-5(15)7-10(16)14-8(12(17)18)9(20-11(7)14)6(13)3-4-19-2/h5-7,11,15H,3-4,13H2,1-2H3,(H,17,18)/t5?,6-,7+,11+/m1/s1
InChIKeyBKEZMVHISYYHTL-WRWSIIAISA-N
XLogP0.28
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-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

(5R,6S)-3-[(1R)-1-amino-5-methylsulfanylpentyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18599277
(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)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(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)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6S)-6-(1-hydroxyethyl)-3-(2-hydroxyiminobutylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88699189
(5R,6S)-3-[(2R)-2-amino-3-(2-carboxyethylamino)-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70577702
(5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601917
(5R,6S)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14456987
(5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57084280

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70512886) is (5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSCC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@@H]2S1.
What is the InChIKey of (5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BKEZMVHISYYHTL-WRWSIIAISA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-5(15)7-10(16)14-8(12(17)18)9(20-11(7)14)6(13)3-4-19-2/h5-7,11,15H,3-4,13H2,1-2H3,(H,17,18)/t5?,6-,7+,11+/m1/s1.
What are the key properties of (5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-[(1R)-1-amino-3-methylsulfanylpropyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70512886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).