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

C10H14N2O7S — CID 53319513

IUPAC(2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CC(=O)NO)[C@H]2S1(=O)=O
InChIInChI=1S/C10H14N2O7S/c1-10(2)6(9(15)16)12-7(14)4(3-5(13)11-17)8(12)20(10,18)19/h4,6,8,17H,3H2,1-2H3,(H,11,13)(H,15,16)/t4-,6+,8-/m1/s1
InChIKeyDITRNBDUFPOBIB-GZDOIFTASA-N
MW306.30 g/mol
LogP-1.67
Rot. Bonds3

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

(2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 53319513) has the molecular formula C10H14N2O7S and a molecular weight of 306.30 g/mol. Its IUPAC name is (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID53319513
Molecular FormulaC10H14N2O7S
Molecular Weight306.30 g/mol
Exact Mass306.05
IUPAC Name(2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CC(=O)NO)[C@H]2S1(=O)=O
InChIInChI=1S/C10H14N2O7S/c1-10(2)6(9(15)16)12-7(14)4(3-5(13)11-17)8(12)20(10,18)19/h4,6,8,17H,3H2,1-2H3,(H,11,13)(H,15,16)/t4-,6+,8-/m1/s1
InChIKeyDITRNBDUFPOBIB-GZDOIFTASA-N
XLogP-1.67
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 53319513) is (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CC(=O)NO)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is DITRNBDUFPOBIB-GZDOIFTASA-N. The full InChI is InChI=1S/C10H14N2O7S/c1-10(2)6(9(15)16)12-7(14)4(3-5(13)11-17)8(12)20(10,18)19/h4,6,8,17H,3H2,1-2H3,(H,11,13)(H,15,16)/t4-,6+,8-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 306.30 g/mol, XLogP of -1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 53319513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).