2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid

C19H23N3O7S — CID 4966525

About 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid

2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid (PubChem CID 4966525) has the molecular formula C19H23N3O7S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
• PubChem CID: 4966525
• Molecular Formula: C19H23N3O7S
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.13
• IUPAC Name: 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
• SMILES: CC(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC(C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H23N3O7S/c1-10(16(24)21-14(18(26)27)11-7-5-4-6-8-11)20-17(25)15-19(2,3)30(28,29)13-9-12(23)22(13)15/h4-8,10,13-15H,9H2,1-3H3,(H,20,25)(H,21,24)(H,26,27)
• InChIKey: LAIAEVWCGOCWHB-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 149.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid?

The IUPAC name of 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid (CID 4966525) is 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid.

What is the SMILES notation for 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid?

The canonical SMILES for 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid is CC(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC(C(=O)O)c1ccccc1.

What is the InChIKey of 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid?

The InChIKey is LAIAEVWCGOCWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7S/c1-10(16(24)21-14(18(26)27)11-7-5-4-6-8-11)20-17(25)15-19(2,3)30(28,29)13-9-12(23)22(13)15/h4-8,10,13-15H,9H2,1-3H3,(H,20,25)(H,21,24)(H,26,27).

What are the key properties of 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid?

2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid has a molecular weight of 437.47 g/mol, XLogP of -0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 4966525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).