5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid

C14H19NO9S — CID 13343981

IUPAC5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid
SMILESCC1(C)[C@H](C(=O)OCOC(=O)CCCC(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C14H19NO9S/c1-14(2)12(15-8(16)6-9(15)25(14,21)22)13(20)24-7-23-11(19)5-3-4-10(17)18/h9,12H,3-7H2,1-2H3,(H,17,18)/t9-,12+/m1/s1
InChIKeyCZTMLTYCZQBRNE-SKDRFNHKSA-N
MW377.37 g/mol
LogP-0.58
Rot. Bonds7

About 5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid

5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid (PubChem CID 13343981) has the molecular formula C14H19NO9S and a molecular weight of 377.37 g/mol. Its IUPAC name is 5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid
PubChem CID13343981
Molecular FormulaC14H19NO9S
Molecular Weight377.37 g/mol
Exact Mass377.08
IUPAC Name5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid
SMILESCC1(C)[C@H](C(=O)OCOC(=O)CCCC(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C14H19NO9S/c1-14(2)12(15-8(16)6-9(15)25(14,21)22)13(20)24-7-23-11(19)5-3-4-10(17)18/h9,12H,3-7H2,1-2H3,(H,17,18)/t9-,12+/m1/s1
InChIKeyCZTMLTYCZQBRNE-SKDRFNHKSA-N
XLogP-0.58
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid (CID 13343981) is 5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid is CC1(C)[C@H](C(=O)OCOC(=O)CCCC(=O)O)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of 5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid?
The InChIKey is CZTMLTYCZQBRNE-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H19NO9S/c1-14(2)12(15-8(16)6-9(15)25(14,21)22)13(20)24-7-23-11(19)5-3-4-10(17)18/h9,12H,3-7H2,1-2H3,(H,17,18)/t9-,12+/m1/s1.
What are the key properties of 5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid?
5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid has a molecular weight of 377.37 g/mol, XLogP of -0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 13343981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).