(6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C15H17N3O7S — CID 70596048

IUPAC(6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCS(=O)(=O)N1CC2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C15H17N3O7S/c1-26(23,24)17-7-10-12(14(20)18(10)13(17)15(21)22)16-11(19)8-25-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,16,19)(H,21,22)/t10?,12-,13?/m0/s1
InChIKeyXUAVJQPOWXYRCE-YDGIUTOCSA-N
MW383.38 g/mol
LogP-1.55
Rot. Bonds6

About (6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70596048) has the molecular formula C15H17N3O7S and a molecular weight of 383.38 g/mol. Its IUPAC name is (6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70596048
Molecular FormulaC15H17N3O7S
Molecular Weight383.38 g/mol
Exact Mass383.08
IUPAC Name(6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCS(=O)(=O)N1CC2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C15H17N3O7S/c1-26(23,24)17-7-10-12(14(20)18(10)13(17)15(21)22)16-11(19)8-25-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,16,19)(H,21,22)/t10?,12-,13?/m0/s1
InChIKeyXUAVJQPOWXYRCE-YDGIUTOCSA-N
XLogP-1.55
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56979382
(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57294469
(6S)-3-[2-(2-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70596078
(6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70594614
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 57052767
benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70595100
(2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10904290
(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 124637560
(2R,5R,6R,7R)-3,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 67616456
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22805810

Frequently Asked Questions

What is the IUPAC name of (6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70596048) is (6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid is CS(=O)(=O)N1CC2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O.
What is the InChIKey of (6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XUAVJQPOWXYRCE-YDGIUTOCSA-N. The full InChI is InChI=1S/C15H17N3O7S/c1-26(23,24)17-7-10-12(14(20)18(10)13(17)15(21)22)16-11(19)8-25-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,16,19)(H,21,22)/t10?,12-,13?/m0/s1.
What are the key properties of (6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
(6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of -1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70596048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).