(2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid

C27H48BN3O9 — CID 174145196

About (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid

(2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 174145196) has the molecular formula C27H48BN3O9 and a molecular weight of 569.51 g/mol. Its IUPAC name is (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid
• PubChem CID: 174145196
• Molecular Formula: C27H48BN3O9
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.35
• IUPAC Name: (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid
• SMILES: CC(C)[C@](C)(NC(=O)OC(C)(C)C)C(=O)N[C@H]1CN(C(=O)O)[C@@](CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)O)C1
• InChI: InChI=1S/C27H48BN3O9/c1-17(2)26(10,30-21(35)38-23(3,4)5)19(32)29-18-15-27(20(33)34,31(16-18)22(36)37)13-11-12-14-28-39-24(6,7)25(8,9)40-28/h17-18H,11-16H2,1-10H3,(H,29,32)(H,30,35)(H,33,34)(H,36,37)/t18-,26+,27-/m1/s1
• InChIKey: BZFRZSQBTNXHJP-BLIZRMSTSA-N
• XLogP: 3.88
• TPSA: 163.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid?

The IUPAC name of (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid (CID 174145196) is (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid.

What is the SMILES notation for (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid?

The canonical SMILES for (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid is CC(C)[C@](C)(NC(=O)OC(C)(C)C)C(=O)N[C@H]1CN(C(=O)O)[C@@](CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)O)C1.

What is the InChIKey of (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid?

The InChIKey is BZFRZSQBTNXHJP-BLIZRMSTSA-N. The full InChI is InChI=1S/C27H48BN3O9/c1-17(2)26(10,30-21(35)38-23(3,4)5)19(32)29-18-15-27(20(33)34,31(16-18)22(36)37)13-11-12-14-28-39-24(6,7)25(8,9)40-28/h17-18H,11-16H2,1-10H3,(H,29,32)(H,30,35)(H,33,34)(H,36,37)/t18-,26+,27-/m1/s1.

What are the key properties of (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid?

(2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 569.51 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[[(2S)-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 174145196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).