[(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

C18H30BN3O5S — CID 74765677

About [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid

[(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (PubChem CID 74765677) has the molecular formula C18H30BN3O5S and a molecular weight of 411.33 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
• PubChem CID: 74765677
• Molecular Formula: C18H30BN3O5S
• Molecular Weight: 411.33 g/mol
• Exact Mass: 411.20
• IUPAC Name: [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](O)c1ccccc1)B(O)O
• InChI: InChI=1S/C18H30BN3O5S/c1-28-12-10-15(19(26)27)22-17(24)14(9-5-6-11-20)21-18(25)16(23)13-7-3-2-4-8-13/h2-4,7-8,14-16,23,26-27H,5-6,9-12,20H2,1H3,(H,21,25)(H,22,24)/t14-,15-,16+/m0/s1
• InChIKey: KDKFGRFLVNPWRP-HRCADAONSA-N
• XLogP: -0.42
• TPSA: 144.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.33
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	6
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 [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid (CID 74765677) is [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](O)c1ccccc1)B(O)O.

What is the InChIKey of [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?

The InChIKey is KDKFGRFLVNPWRP-HRCADAONSA-N. The full InChI is InChI=1S/C18H30BN3O5S/c1-28-12-10-15(19(26)27)22-17(24)14(9-5-6-11-20)21-18(25)16(23)13-7-3-2-4-8-13/h2-4,7-8,14-16,23,26-27H,5-6,9-12,20H2,1H3,(H,21,25)(H,22,24)/t14-,15-,16+/m0/s1.

What are the key properties of [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid?

[(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid has a molecular weight of 411.33 g/mol, XLogP of -0.42, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-6-amino-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]hexanoyl]amino]-3-methylsulfanylpropyl]boronic acid is sourced from PubChem (CID 74765677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).