(5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H18N2O8S2 — CID 22826547

About (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22826547) has the molecular formula C14H18N2O8S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22826547
• Molecular Formula: C14H18N2O8S2
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.05
• IUPAC Name: (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)N[C@H](CSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2S1)C(=O)O
• InChI: InChI=1S/C14H18N2O8S2/c1-3-24-14(23)15-6(11(19)20)4-25-13-8(12(21)22)16-9(18)7(5(2)17)10(16)26-13/h5-7,10,17H,3-4H2,1-2H3,(H,15,23)(H,19,20)(H,21,22)/t5?,6-,7+,10-/m1/s1
• InChIKey: FIIOLVXZWYFADL-YNVXMBFESA-N
• XLogP: 0.08
• TPSA: 153.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22826547) is (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCOC(=O)N[C@H](CSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2S1)C(=O)O.

What is the InChIKey of (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is FIIOLVXZWYFADL-YNVXMBFESA-N. The full InChI is InChI=1S/C14H18N2O8S2/c1-3-24-14(23)15-6(11(19)20)4-25-13-8(12(21)22)16-9(18)7(5(2)17)10(16)26-13/h5-7,10,17H,3-4H2,1-2H3,(H,15,23)(H,19,20)(H,21,22)/t5?,6-,7+,10-/m1/s1.

What are the key properties of (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[(2S)-2-carboxy-2-(ethoxycarbonylamino)ethyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22826547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).