(3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C16H21BN2O5S2 — CID 142514050

About (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 142514050) has the molecular formula C16H21BN2O5S2 and a molecular weight of 396.30 g/mol. Its IUPAC name is (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 142514050
• Molecular Formula: C16H21BN2O5S2
• Molecular Weight: 396.30 g/mol
• Exact Mass: 396.10
• IUPAC Name: (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CSc1ccc2c(c1C(=O)O)OB(O)[C@@H](SCC(=O)N1CCC(N)C1)C2
• InChI: InChI=1S/C16H21BN2O5S2/c1-25-11-3-2-9-6-12(17(23)24-15(9)14(11)16(21)22)26-8-13(20)19-5-4-10(18)7-19/h2-3,10,12,23H,4-8,18H2,1H3,(H,21,22)/t10?,12-/m0/s1
• InChIKey: FZMMVVBJNOWLAN-KFJBMODSSA-N
• XLogP: 0.72
• TPSA: 113.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.30
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 142514050) is (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CSc1ccc2c(c1C(=O)O)OB(O)[C@@H](SCC(=O)N1CCC(N)C1)C2.

What is the InChIKey of (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is FZMMVVBJNOWLAN-KFJBMODSSA-N. The full InChI is InChI=1S/C16H21BN2O5S2/c1-25-11-3-2-9-6-12(17(23)24-15(9)14(11)16(21)22)26-8-13(20)19-5-4-10(18)7-19/h2-3,10,12,23H,4-8,18H2,1H3,(H,21,22)/t10?,12-/m0/s1.

What are the key properties of (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 396.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 142514050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).