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

C9H13N3O4S — CID 10332786

IUPAC(2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(N)=O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-9(2)4(7(14)15)12-5(13)3(6(12)17-9)11-8(10)16/h3-4,6H,1-2H3,(H,14,15)(H3,10,11,16)/t3-,4+,6-/m1/s1
InChIKeyPBVJRKRLTGWWSY-ALEPSDHESA-N
MW259.29 g/mol
LogP-0.83
Rot. Bonds2

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

(2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10332786) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID10332786
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(N)=O)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-9(2)4(7(14)15)12-5(13)3(6(12)17-9)11-8(10)16/h3-4,6H,1-2H3,(H,14,15)(H3,10,11,16)/t3-,4+,6-/m1/s1
InChIKeyPBVJRKRLTGWWSY-ALEPSDHESA-N
XLogP-0.83
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10332786) is (2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(N)=O)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PBVJRKRLTGWWSY-ALEPSDHESA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-9(2)4(7(14)15)12-5(13)3(6(12)17-9)11-8(10)16/h3-4,6H,1-2H3,(H,14,15)(H3,10,11,16)/t3-,4+,6-/m1/s1.
What are the key properties of (2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of -0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-(carbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10332786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).