(2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H22N2O9S — CID 70469752

IUPAC(2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC(=O)CCC(N)C(=O)OC[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C15H22N2O9S/c1-15(2)10(13(20)21)17-11(19)7(12(17)27(15,23)24)6-26-14(22)8(16)4-5-9(18)25-3/h7-8,10,12H,4-6,16H2,1-3H3,(H,20,21)/t7-,8?,10-,12+/m0/s1
InChIKeyLIIHYWOMQBKIGZ-MHNHVUISSA-N
MW406.41 g/mol
LogP-1.75
Rot. Bonds7

About (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70469752) has the molecular formula C15H22N2O9S and a molecular weight of 406.41 g/mol. Its IUPAC name is (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70469752
Molecular FormulaC15H22N2O9S
Molecular Weight406.41 g/mol
Exact Mass406.10
IUPAC Name(2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC(=O)CCC(N)C(=O)OC[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C15H22N2O9S/c1-15(2)10(13(20)21)17-11(19)7(12(17)27(15,23)24)6-26-14(22)8(16)4-5-9(18)25-3/h7-8,10,12H,4-6,16H2,1-3H3,(H,20,21)/t7-,8?,10-,12+/m0/s1
InChIKeyLIIHYWOMQBKIGZ-MHNHVUISSA-N
XLogP-1.75
TPSA170.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-(bromomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54319009
(2S,5R,6S)-6-[amino(ethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465770
acetyloxymethyl (2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469983
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469221
(2S,5R,6S)-6-[amino(phenylmethoxy)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70465558
1-chloroethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70482291
(2S,5R,6S)-6-[(2-aminoacetyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
CID 70469229
(2S,5R,6R)-6-isocyano-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54319355
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
(2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54155464
benzyl (2S,5R,6R)-6-(chloromethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22823750
(2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14519090

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70469752) is (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)CCC(N)C(=O)OC[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LIIHYWOMQBKIGZ-MHNHVUISSA-N. The full InChI is InChI=1S/C15H22N2O9S/c1-15(2)10(13(20)21)17-11(19)7(12(17)27(15,23)24)6-26-14(22)8(16)4-5-9(18)25-3/h7-8,10,12H,4-6,16H2,1-3H3,(H,20,21)/t7-,8?,10-,12+/m0/s1.
What are the key properties of (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 406.41 g/mol, XLogP of -1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[(2-amino-5-methoxy-5-oxopentanoyl)oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70469752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).