(5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H23NO4S2Si — CID 173322495

IUPAC(5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[SiH](C)O[C@@](C)([C@@H]1C(=O)N2C(C(=O)O)=C(S)S[C@H]12)C(C)(C)C
InChIInChI=1S/C14H23NO4S2Si/c1-13(2,3)14(4,19-22(5)6)7-9(16)15-8(11(17)18)12(20)21-10(7)15/h7,10,20,22H,1-6H3,(H,17,18)/t7-,10-,14+/m1/s1
InChIKeyHMPOWYLVKNFRFP-LXORQNMDSA-N
MW361.56 g/mol
LogP2.51
Rot. Bonds4

About (5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 173322495) has the molecular formula C14H23NO4S2Si and a molecular weight of 361.56 g/mol. Its IUPAC name is (5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID173322495
Molecular FormulaC14H23NO4S2Si
Molecular Weight361.56 g/mol
Exact Mass361.08
IUPAC Name(5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[SiH](C)O[C@@](C)([C@@H]1C(=O)N2C(C(=O)O)=C(S)S[C@H]12)C(C)(C)C
InChIInChI=1S/C14H23NO4S2Si/c1-13(2,3)14(4,19-22(5)6)7-9(16)15-8(11(17)18)12(20)21-10(7)15/h7,10,20,22H,1-6H3,(H,17,18)/t7-,10-,14+/m1/s1
InChIKeyHMPOWYLVKNFRFP-LXORQNMDSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 173322495) is (5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[SiH](C)O[C@@](C)([C@@H]1C(=O)N2C(C(=O)O)=C(S)S[C@H]12)C(C)(C)C.
What is the InChIKey of (5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is HMPOWYLVKNFRFP-LXORQNMDSA-N. The full InChI is InChI=1S/C14H23NO4S2Si/c1-13(2,3)14(4,19-22(5)6)7-9(16)15-8(11(17)18)12(20)21-10(7)15/h7,10,20,22H,1-6H3,(H,17,18)/t7-,10-,14+/m1/s1.
What are the key properties of (5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 361.56 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 173322495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).