(5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H20N2O7S — CID 22823149

About (5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22823149) has the molecular formula C15H20N2O7S and a molecular weight of 372.40 g/mol. Its IUPAC name is (5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22823149
• Molecular Formula: C15H20N2O7S
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.10
• IUPAC Name: (5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(=O)N[C@@](C)(CSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2C1)C(=O)O
• InChI: InChI=1S/C15H20N2O7S/c1-6(18)10-8-4-9(11(13(21)22)17(8)12(10)20)25-5-15(3,14(23)24)16-7(2)19/h6,8,10,18H,4-5H2,1-3H3,(H,16,19)(H,21,22)(H,23,24)/t6?,8-,10-,15+/m1/s1
• InChIKey: TTYUIDULRXNZQQ-DJAZFDPOSA-N
• XLogP: -0.39
• TPSA: 144.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.40
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22823149) is (5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)N[C@@](C)(CSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2C1)C(=O)O.

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

The InChIKey is TTYUIDULRXNZQQ-DJAZFDPOSA-N. The full InChI is InChI=1S/C15H20N2O7S/c1-6(18)10-8-4-9(11(13(21)22)17(8)12(10)20)25-5-15(3,14(23)24)16-7(2)19/h6,8,10,18H,4-5H2,1-3H3,(H,16,19)(H,21,22)(H,23,24)/t6?,8-,10-,15+/m1/s1.

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

(5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of -0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[(2R)-2-acetamido-2-carboxypropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22823149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).