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

C14H16N2O4S — CID 70577973

IUPAC(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@@H]([C@H](O)c3cccnc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-14(2)10(13(19)20)16-11(18)8(12(16)21-14)9(17)7-4-3-5-15-6-7/h3-6,8-10,12,17H,1-2H3,(H,19,20)/t8-,9+,10-,12+/m0/s1
InChIKeyRMJZQXJKJFNDBG-MIZYBKAJSA-N
MW308.36 g/mol
LogP0.88
Rot. Bonds3

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

(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70577973) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70577973
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@@H]([C@H](O)c3cccnc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C14H16N2O4S/c1-14(2)10(13(19)20)16-11(18)8(12(16)21-14)9(17)7-4-3-5-15-6-7/h3-6,8-10,12,17H,1-2H3,(H,19,20)/t8-,9+,10-,12+/m0/s1
InChIKeyRMJZQXJKJFNDBG-MIZYBKAJSA-N
XLogP0.88
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-pyridin-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54333091
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
(2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14480408
(2S,5R,6R)-6-[(1S)-2-(furan-2-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70348141
(2S,5R,6R)-6-[(S)-[1-(fluoromethyl)benzimidazol-2-yl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14480369
(2S,5R,6R)-6-[2-[4-(dimethylamino)phenyl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70347776
(2S,5R,6R)-6-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70347728
(2S,5R,6R)-6-[[2-[[chloro(pyridine-3-carbonyl)sulfamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54539117
sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride
CID 173433486
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70577517

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70577973) is (2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-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]([C@H](O)c3cccnc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RMJZQXJKJFNDBG-MIZYBKAJSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(2)10(13(19)20)16-11(18)8(12(16)21-14)9(17)7-4-3-5-15-6-7/h3-6,8-10,12,17H,1-2H3,(H,19,20)/t8-,9+,10-,12+/m0/s1.
What are the key properties of (2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70577973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).