(2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C10H16N2O5S — CID 70463847

IUPAC(2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@H](N)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C10H16N2O5S/c1-4(11)5-7(13)12-6(9(14)15)10(2,3)18(16,17)8(5)12/h4-6,8H,11H2,1-3H3,(H,14,15)/t4-,5+,6-,8+/m0/s1
InChIKeyBVNIVELSYDZSFC-SKHQTKALSA-N
MW276.31 g/mol
LogP-1.22
Rot. Bonds2

About (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70463847) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70463847
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name(2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@H](N)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C10H16N2O5S/c1-4(11)5-7(13)12-6(9(14)15)10(2,3)18(16,17)8(5)12/h4-6,8H,11H2,1-3H3,(H,14,15)/t4-,5+,6-,8+/m0/s1
InChIKeyBVNIVELSYDZSFC-SKHQTKALSA-N
XLogP-1.22
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-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

Sulbactam
CID 130313
Butylmercaptomethylpenicillin
CID 201537
Rit 2214
CID 198349
(2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
CID 9948373
(2S,5R,6R)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
CID 44275088
3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide
CID 5316
(2S,5R,6R)-6-(aminomethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13270151
6-Sulfoaminopenicillanic acid
CID 134331
Sulbactam anion
CID 6971136
6-(2-Amino-2-methylpropionamido)penicillanic acid
CID 258057
(2S,5R,6S)-6-Mercapto-3,3-dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
CID 44274973
sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53322130

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70463847) is (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@H](N)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BVNIVELSYDZSFC-SKHQTKALSA-N. The full InChI is InChI=1S/C10H16N2O5S/c1-4(11)5-7(13)12-6(9(14)15)10(2,3)18(16,17)8(5)12/h4-6,8H,11H2,1-3H3,(H,14,15)/t4-,5+,6-,8+/m0/s1.
What are the key properties of (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of -1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[(1S)-1-aminoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70463847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).