(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide

C16H20N2O5S — CID 70218931

IUPAC(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.O=C(CO)Nc1ccccc1
InChIInChI=1S/C8H11NO3S.C8H9NO2/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8;10-6-8(11)9-7-4-2-1-3-5-7/h5-6H,3H2,1-2H3,(H,11,12);1-5,10H,6H2,(H,9,11)/t5-,6+;/m1./s1
InChIKeyZTXDRYGNJYDZLR-IBTYICNHSA-N
MW352.41 g/mol
LogP1.14
Rot. Bonds3

About (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide

(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide (PubChem CID 70218931) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide.

Molecular Properties

Compound Name(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide
PubChem CID70218931
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.O=C(CO)Nc1ccccc1
InChIInChI=1S/C8H11NO3S.C8H9NO2/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8;10-6-8(11)9-7-4-2-1-3-5-7/h5-6H,3H2,1-2H3,(H,11,12);1-5,10H,6H2,(H,9,11)/t5-,6+;/m1./s1
InChIKeyZTXDRYGNJYDZLR-IBTYICNHSA-N
XLogP1.14
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67934131
2-(hydroxymethyl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 130151954
(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70590088
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylsulfamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11726690
(2S,3S,5R)-3-(3-methoxy-3-oxoprop-1-enyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67715796
1,1,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431117
(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56624175
(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 25241082
(2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873183
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421999
potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride;zinc
CID 173413182

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide?
The IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide (CID 70218931) is (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide.
What is the SMILES notation for (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide?
The canonical SMILES for (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide is CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.O=C(CO)Nc1ccccc1.
What is the InChIKey of (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide?
The InChIKey is ZTXDRYGNJYDZLR-IBTYICNHSA-N. The full InChI is InChI=1S/C8H11NO3S.C8H9NO2/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8;10-6-8(11)9-7-4-2-1-3-5-7/h5-6H,3H2,1-2H3,(H,11,12);1-5,10H,6H2,(H,9,11)/t5-,6+;/m1./s1.
What are the key properties of (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide?
(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide has a molecular weight of 352.41 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide is sourced from PubChem (CID 70218931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).