benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H23NO4S — CID 70515283

IUPACbenzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(O)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(Sc3ccccc3)C[C@@H]12
InChIInChI=1S/C22H23NO4S/c1-14(24)19-17-12-18(28-16-10-6-3-7-11-16)20(23(17)21(19)25)22(26)27-13-15-8-4-2-5-9-15/h2-11,14,17-20,24H,12-13H2,1H3/t14?,17-,18?,19+,20+/m0/s1
InChIKeyWGWVJMAGXUCJMD-LVONLSJLSA-N
MW397.50 g/mol
LogP2.87
Rot. Bonds6

About benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70515283) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70515283
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namebenzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(O)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(Sc3ccccc3)C[C@@H]12
InChIInChI=1S/C22H23NO4S/c1-14(24)19-17-12-18(28-16-10-6-3-7-11-16)20(23(17)21(19)25)22(26)27-13-15-8-4-2-5-9-15/h2-11,14,17-20,24H,12-13H2,1H3/t14?,17-,18?,19+,20+/m0/s1
InChIKeyWGWVJMAGXUCJMD-LVONLSJLSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57164476
benzyl 6-[(E)-4-methoxy-4-oxobut-2-enyl]-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526337
(5R)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 163522695
6-(2-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70611610
benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515752
benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526355
benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
CID 10633400
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
CID 169070000
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133
benzyl (2S,3R)-1-acetyl-3-[(1S)-1-hydroxy-2-methoxyethyl]aziridine-2-carboxylate
CID 10402128
benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15614706
(4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70533546

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70515283) is benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(O)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(Sc3ccccc3)C[C@@H]12.
What is the InChIKey of benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WGWVJMAGXUCJMD-LVONLSJLSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-14(24)19-17-12-18(28-16-10-6-3-7-11-16)20(23(17)21(19)25)22(26)27-13-15-8-4-2-5-9-15/h2-11,14,17-20,24H,12-13H2,1H3/t14?,17-,18?,19+,20+/m0/s1.
What are the key properties of benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70515283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).