(2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H17NO5S — CID 22873187

IUPAC(2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOC(=O)/C(C)=C/[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-4-19-12(18)7(2)6-13(3)10(11(16)17)14-8(15)5-9(14)20-13/h6,9-10H,4-5H2,1-3H3,(H,16,17)/b7-6+/t9-,10+,13+/m1/s1
InChIKeyUMFHYENULRXLOB-RQFWWBQMSA-N
MW299.35 g/mol
LogP1.01
Rot. Bonds4

About (2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22873187) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22873187
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOC(=O)/C(C)=C/[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-4-19-12(18)7(2)6-13(3)10(11(16)17)14-8(15)5-9(14)20-13/h6,9-10H,4-5H2,1-3H3,(H,16,17)/b7-6+/t9-,10+,13+/m1/s1
InChIKeyUMFHYENULRXLOB-RQFWWBQMSA-N
XLogP1.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22873187) is (2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCOC(=O)/C(C)=C/[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is UMFHYENULRXLOB-RQFWWBQMSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-4-19-12(18)7(2)6-13(3)10(11(16)17)14-8(15)5-9(14)20-13/h6,9-10H,4-5H2,1-3H3,(H,16,17)/b7-6+/t9-,10+,13+/m1/s1.
What are the key properties of (2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22873187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).