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

C21H25BCl2N2O9 — CID 154504530

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

(4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (PubChem CID 154504530) has the molecular formula C21H25BCl2N2O9 and a molecular weight of 531.15 g/mol. Its IUPAC name is (4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
• PubChem CID: 154504530
• Molecular Formula: C21H25BCl2N2O9
• Molecular Weight: 531.15 g/mol
• Exact Mass: 530.10
• IUPAC Name: (4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
• SMILES: COC(=O)C[C@]1(C(=O)O)CC(=O)OB([C@H](CC(C)C)NC(=O)CNC(=O)c2cc(Cl)ccc2Cl)O1
• InChI: InChI=1S/C21H25BCl2N2O9/c1-11(2)6-15(22-34-18(29)9-21(35-22,20(31)32)8-17(28)33-3)26-16(27)10-25-19(30)13-7-12(23)4-5-14(13)24/h4-5,7,11,15H,6,8-10H2,1-3H3,(H,25,30)(H,26,27)(H,31,32)/t15-,21+/m0/s1
• InChIKey: NELXUNHQHOGZBZ-YCRPNKLZSA-N
• XLogP: 1.63
• TPSA: 157.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.15
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The IUPAC name of (4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (CID 154504530) is (4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

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

The canonical SMILES for (4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is COC(=O)C[C@]1(C(=O)O)CC(=O)OB([C@H](CC(C)C)NC(=O)CNC(=O)c2cc(Cl)ccc2Cl)O1.

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

The InChIKey is NELXUNHQHOGZBZ-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H25BCl2N2O9/c1-11(2)6-15(22-34-18(29)9-21(35-22,20(31)32)8-17(28)33-3)26-16(27)10-25-19(30)13-7-12(23)4-5-14(13)24/h4-5,7,11,15H,6,8-10H2,1-3H3,(H,25,30)(H,26,27)(H,31,32)/t15-,21+/m0/s1.

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

(4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid has a molecular weight of 531.15 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is sourced from PubChem (CID 154504530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).