(4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

C20H23BCl2N2O9 — CID 76967437

About (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

(4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (PubChem CID 76967437) has the molecular formula C20H23BCl2N2O9 and a molecular weight of 517.13 g/mol. Its IUPAC name is (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
• PubChem CID: 76967437
• Molecular Formula: C20H23BCl2N2O9
• Molecular Weight: 517.13 g/mol
• Exact Mass: 516.09
• IUPAC Name: (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
• SMILES: CC(C)C[C@@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C[C@@](CC(=O)O)(C(=O)O)O1
• InChI: InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20+/m1/s1
• InChIKey: YTXSYWAKVMZICI-VLIAUNLRSA-N
• XLogP: 1.54
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.13
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
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 (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The IUPAC name of (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (CID 76967437) is (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

What is the SMILES notation for (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The canonical SMILES for (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is CC(C)C[C@@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C[C@@](CC(=O)O)(C(=O)O)O1.

What is the InChIKey of (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The InChIKey is YTXSYWAKVMZICI-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20+/m1/s1.

What are the key properties of (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

(4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid has a molecular weight of 517.13 g/mol, XLogP of 1.54, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is sourced from PubChem (CID 76967437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).