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

C10H16N2O5S — CID 70505746

IUPAC(2S,5R,6S)-6-(1-aminoethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(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-FMKRDQFVSA-N
MW276.31 g/mol
LogP-1.22
Rot. Bonds2

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

(2S,5R,6S)-6-(1-aminoethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70505746) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is (2S,5R,6S)-6-(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,6S)-6-(1-aminoethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70505746
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name(2S,5R,6S)-6-(1-aminoethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(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-FMKRDQFVSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-(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,6S)-6-(1-aminoethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70505746) is (2S,5R,6S)-6-(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,6S)-6-(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,6S)-6-(1-aminoethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(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,6S)-6-(1-aminoethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BVNIVELSYDZSFC-FMKRDQFVSA-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,6S)-6-(1-aminoethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-(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,6S)-6-(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 70505746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).