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

C15H20N2O8S2 — CID 70576717

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

(5R,6S)-3-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70576717) has the molecular formula C15H20N2O8S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is (5R,6S)-3-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]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-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70576717
• Molecular Formula: C15H20N2O8S2
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.07
• IUPAC Name: (5R,6S)-3-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]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)OC
• InChI: InChI=1S/C15H20N2O8S2/c1-4-25-15(23)16-7(13(22)24-3)5-26-14-9(12(20)21)17-10(19)8(6(2)18)11(17)27-14/h6-8,11,18H,4-5H2,1-3H3,(H,16,23)(H,20,21)/t6?,7-,8-,11+/m0/s1
• InChIKey: UQOYYONQNXSMQW-QJIUWPIXSA-N
• XLogP: 0.17
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]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-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70576717) is (5R,6S)-3-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]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-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]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-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]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)OC.

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

The InChIKey is UQOYYONQNXSMQW-QJIUWPIXSA-N. The full InChI is InChI=1S/C15H20N2O8S2/c1-4-25-15(23)16-7(13(22)24-3)5-26-14-9(12(20)21)17-10(19)8(6(2)18)11(17)27-14/h6-8,11,18H,4-5H2,1-3H3,(H,16,23)(H,20,21)/t6?,7-,8-,11+/m0/s1.

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

(5R,6S)-3-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[(2R)-2-(ethoxycarbonylamino)-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70576717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).