3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid

C24H33N3O7S — CID 144708268

About 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid

3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid (PubChem CID 144708268) has the molecular formula C24H33N3O7S and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid.

Molecular Properties

• Compound Name: 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid
• PubChem CID: 144708268
• Molecular Formula: C24H33N3O7S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.20
• IUPAC Name: 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid
• SMILES: CCNC(C=O)CCSC1=C(C(=O)O)N2C(=O)C(C(C)O)C2C1C.CNc1cccc(C(=O)O)c1
• InChI: InChI=1S/C16H24N2O5S.C8H9NO2/c1-4-17-10(7-19)5-6-24-14-8(2)12-11(9(3)20)15(21)18(12)13(14)16(22)23;1-9-7-4-2-3-6(5-7)8(10)11/h7-12,17,20H,4-6H2,1-3H3,(H,22,23);2-5,9H,1H3,(H,10,11)
• InChIKey: JPSUFMPPBZZSFR-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 156.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid?

The IUPAC name of 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid (CID 144708268) is 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid.

What is the SMILES notation for 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid?

The canonical SMILES for 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid is CCNC(C=O)CCSC1=C(C(=O)O)N2C(=O)C(C(C)O)C2C1C.CNc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid?

The InChIKey is JPSUFMPPBZZSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S.C8H9NO2/c1-4-17-10(7-19)5-6-24-14-8(2)12-11(9(3)20)15(21)18(12)13(14)16(22)23;1-9-7-4-2-3-6(5-7)8(10)11/h7-12,17,20H,4-6H2,1-3H3,(H,22,23);2-5,9H,1H3,(H,10,11).

What are the key properties of 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid?

3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid has a molecular weight of 507.61 g/mol, XLogP of 1.87, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(ethylamino)-4-oxobutyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-(methylamino)benzoic acid is sourced from PubChem (CID 144708268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).