(2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H24ClN3O9S — CID 158906589

About (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 158906589) has the molecular formula C21H24ClN3O9S and a molecular weight of 529.96 g/mol. Its IUPAC name is (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 158906589
• Molecular Formula: C21H24ClN3O9S
• Molecular Weight: 529.96 g/mol
• Exact Mass: 529.09
• IUPAC Name: (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)c1ccc(O)c(O)c1Cl)C(=O)C/N=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
• InChI: InChI=1S/C21H24ClN3O9S/c1-9(2)16(24-19(30)10-4-5-11(26)17(29)15(10)22)12(27)7-23-8-21(3)18(20(31)32)25-13(28)6-14(25)35(21,33)34/h4-5,8-9,14,16,18,26,29H,6-7H2,1-3H3,(H,24,30)(H,31,32)/b23-8+/t14-,16+,18+,21+/m1/s1
• InChIKey: JGCUTIIIKXHOBI-KCUWDIGZSA-N
• XLogP: 0.34
• TPSA: 190.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.96
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 158906589) is (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)[C@H](NC(=O)c1ccc(O)c(O)c1Cl)C(=O)C/N=C/[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.

What is the InChIKey of (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is JGCUTIIIKXHOBI-KCUWDIGZSA-N. The full InChI is InChI=1S/C21H24ClN3O9S/c1-9(2)16(24-19(30)10-4-5-11(26)17(29)15(10)22)12(27)7-23-8-21(3)18(20(31)32)25-13(28)6-14(25)35(21,33)34/h4-5,8-9,14,16,18,26,29H,6-7H2,1-3H3,(H,24,30)(H,31,32)/b23-8+/t14-,16+,18+,21+/m1/s1.

What are the key properties of (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 529.96 g/mol, XLogP of 0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R)-3-[[(3S)-3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-4-methyl-2-oxopentyl]iminomethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 158906589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).