prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H18N2O6S — CID 70444681

IUPACprop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(C(N)C(=O)OCC=C)S[C@@H]2[C@@H](CO)C(=O)N12
InChIInChI=1S/C15H18N2O6S/c1-3-5-22-14(20)9(16)11-10(15(21)23-6-4-2)17-12(19)8(7-18)13(17)24-11/h3-4,8-9,13,18H,1-2,5-7,16H2/t8-,9?,13+/m0/s1
InChIKeyLTLBOJFNWVXFGW-JKPBMWFBSA-N
MW354.38 g/mol
LogP-0.49
Rot. Bonds8

About prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70444681) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70444681
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Nameprop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(C(N)C(=O)OCC=C)S[C@@H]2[C@@H](CO)C(=O)N12
InChIInChI=1S/C15H18N2O6S/c1-3-5-22-14(20)9(16)11-10(15(21)23-6-4-2)17-12(19)8(7-18)13(17)24-11/h3-4,8-9,13,18H,1-2,5-7,16H2/t8-,9?,13+/m0/s1
InChIKeyLTLBOJFNWVXFGW-JKPBMWFBSA-N
XLogP-0.49
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70444681) is prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(C(N)C(=O)OCC=C)S[C@@H]2[C@@H](CO)C(=O)N12.
What is the InChIKey of prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is LTLBOJFNWVXFGW-JKPBMWFBSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-3-5-22-14(20)9(16)11-10(15(21)23-6-4-2)17-12(19)8(7-18)13(17)24-11/h3-4,8-9,13,18H,1-2,5-7,16H2/t8-,9?,13+/m0/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 354.38 g/mol, XLogP of -0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-(1-amino-2-oxo-2-prop-2-enoxyethyl)-6-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70444681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).