(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

C18H22N2O5S — CID 70347776

IUPAC(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
SMILESCN(C)c1ccc(C(=O)C(O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1
InChIInChI=1S/C18H22N2O5S/c1-18(2)14(17(24)25)20-15(23)11(16(20)26-18)13(22)12(21)9-5-7-10(8-6-9)19(3)4/h5-8,11,13-14,16,22H,1-4H3,(H,24,25)/t11-,13?,14+,16-/m1/s1
InChIKeyZELNOMRRYZVXQW-AGPYAKHLSA-N
MW378.45 g/mol
LogP1.06
Rot. Bonds5

About (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

(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 (PubChem CID 70347776) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70347776
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(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
SMILESCN(C)c1ccc(C(=O)C(O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1
InChIInChI=1S/C18H22N2O5S/c1-18(2)14(17(24)25)20-15(23)11(16(20)26-18)13(22)12(21)9-5-7-10(8-6-9)19(3)4/h5-8,11,13-14,16,22H,1-4H3,(H,24,25)/t11-,13?,14+,16-/m1/s1
InChIKeyZELNOMRRYZVXQW-AGPYAKHLSA-N
XLogP1.06
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

potassium (2S,5R,6R)-6-[(1S)-2-(4-aminophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70348022
(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
potassium (2S,5R,6R)-6-[1-hydroxy-2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70348128
(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-[(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-[(1S)-2-(N-ethylanilino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14519268
potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347760
potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-naphthalen-2-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347779
(2S,5R,6R)-6-[(1S)-1-fluoroethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18611324
prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70348179
sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70416272
sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347742

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1ccc(C(=O)C(O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1.
What is the InChIKey of (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?
The InChIKey is ZELNOMRRYZVXQW-AGPYAKHLSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-18(2)14(17(24)25)20-15(23)11(16(20)26-18)13(22)12(21)9-5-7-10(8-6-9)19(3)4/h5-8,11,13-14,16,22H,1-4H3,(H,24,25)/t11-,13?,14+,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.45 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70347776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).