(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C21H40BN3O7 — CID 164549385

About (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid

(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 164549385) has the molecular formula C21H40BN3O7 and a molecular weight of 457.38 g/mol. Its IUPAC name is (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 164549385
• Molecular Formula: C21H40BN3O7
• Molecular Weight: 457.38 g/mol
• Exact Mass: 457.30
• IUPAC Name: (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C21H40BN3O7/c1-19(2,3)15(25-18(29)32-20(4,5)6)16(26)24-12-14-8-7-13(9-10-22(30)31)11-21(14,23)17(27)28/h13-15,30-31H,7-12,23H2,1-6H3,(H,24,26)(H,25,29)(H,27,28)/t13-,14-,15+,21+/m0/s1
• InChIKey: HDYCAOILNKBBPF-FQSKDFRHSA-N
• XLogP: 1.10
• TPSA: 171.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.38
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	6
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 (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 164549385) is (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O)C(C)(C)C.

What is the InChIKey of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is HDYCAOILNKBBPF-FQSKDFRHSA-N. The full InChI is InChI=1S/C21H40BN3O7/c1-19(2,3)15(25-18(29)32-20(4,5)6)16(26)24-12-14-8-7-13(9-10-22(30)31)11-21(14,23)17(27)28/h13-15,30-31H,7-12,23H2,1-6H3,(H,24,26)(H,25,29)(H,27,28)/t13-,14-,15+,21+/m0/s1.

What are the key properties of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?

(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 457.38 g/mol, XLogP of 1.10, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164549385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).