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

C28H50BN3O9 — CID 172727009

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

(2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid (PubChem CID 172727009) has the molecular formula C28H50BN3O9 and a molecular weight of 583.53 g/mol. Its IUPAC name is (2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid
• PubChem CID: 172727009
• Molecular Formula: C28H50BN3O9
• Molecular Weight: 583.53 g/mol
• Exact Mass: 583.36
• IUPAC Name: (2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)O)[C@@](CCCCB2OC(C)(C)C(C)(C)O2)(C(=O)O)C1)C(C)(C)C
• InChI: InChI=1S/C28H50BN3O9/c1-24(2,3)19(31-22(36)39-25(4,5)6)20(33)30-18-13-16-32(23(37)38)28(17-18,21(34)35)14-11-12-15-29-40-26(7,8)27(9,10)41-29/h18-19H,11-17H2,1-10H3,(H,30,33)(H,31,36)(H,34,35)(H,37,38)/t18-,19+,28+/m0/s1
• InChIKey: HGYDFRVBQRTWCD-DORSKGMSSA-N
• XLogP: 4.27
• TPSA: 163.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	4.27
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,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid?

The IUPAC name of (2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid (CID 172727009) is (2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid.

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

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

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

The InChIKey is HGYDFRVBQRTWCD-DORSKGMSSA-N. The full InChI is InChI=1S/C28H50BN3O9/c1-24(2,3)19(31-22(36)39-25(4,5)6)20(33)30-18-13-16-32(23(37)38)28(17-18,21(34)35)14-11-12-15-29-40-26(7,8)27(9,10)41-29/h18-19H,11-17H2,1-10H3,(H,30,33)(H,31,36)(H,34,35)(H,37,38)/t18-,19+,28+/m0/s1.

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

(2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid has a molecular weight of 583.53 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-1,2-dicarboxylic acid is sourced from PubChem (CID 172727009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).