(2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C6H8N2O4S — CID 90474430

IUPAC(2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2[C@@H](C(=O)O)C[S@](=O)[C@H]12
InChIInChI=1S/C6H8N2O4S/c7-3-4(9)8-2(6(10)11)1-13(12)5(3)8/h2-3,5H,1,7H2,(H,10,11)/t2-,3-,5-,13+/m1/s1
InChIKeySNUSANCFVFETPH-KGMZFCRWSA-N
MW204.21 g/mol
LogP-2.30
Rot. Bonds1

About (2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 90474430) has the molecular formula C6H8N2O4S and a molecular weight of 204.21 g/mol. Its IUPAC name is (2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID90474430
Molecular FormulaC6H8N2O4S
Molecular Weight204.21 g/mol
Exact Mass204.02
IUPAC Name(2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2[C@@H](C(=O)O)C[S@](=O)[C@H]12
InChIInChI=1S/C6H8N2O4S/c7-3-4(9)8-2(6(10)11)1-13(12)5(3)8/h2-3,5H,1,7H2,(H,10,11)/t2-,3-,5-,13+/m1/s1
InChIKeySNUSANCFVFETPH-KGMZFCRWSA-N
XLogP-2.30
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 90474430) is (2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is N[C@@H]1C(=O)N2[C@@H](C(=O)O)C[S@](=O)[C@H]12.
What is the InChIKey of (2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SNUSANCFVFETPH-KGMZFCRWSA-N. The full InChI is InChI=1S/C6H8N2O4S/c7-3-4(9)8-2(6(10)11)1-13(12)5(3)8/h2-3,5H,1,7H2,(H,10,11)/t2-,3-,5-,13+/m1/s1.
What are the key properties of (2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 204.21 g/mol, XLogP of -2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 90474430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).