[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid

C24H28BN3O4 — CID 24861584

IUPAC[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1)B(O)O
InChIInChI=1S/C24H28BN3O4/c1-16(2)14-22(25(31)32)28-24(30)21(15-17-8-4-3-5-9-17)27-23(29)20-13-12-18-10-6-7-11-19(18)26-20/h3-13,16,21-22,31-32H,14-15H2,1-2H3,(H,27,29)(H,28,30)/t21-,22-/m0/s1
InChIKeyYYYPCPTYNVJRSA-VXKWHMMOSA-N
MW433.32 g/mol
LogP2.12
Rot. Bonds9

About [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 24861584) has the molecular formula C24H28BN3O4 and a molecular weight of 433.32 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID24861584
Molecular FormulaC24H28BN3O4
Molecular Weight433.32 g/mol
Exact Mass433.22
IUPAC Name[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1)B(O)O
InChIInChI=1S/C24H28BN3O4/c1-16(2)14-22(25(31)32)28-24(30)21(15-17-8-4-3-5-9-17)27-23(29)20-13-12-18-10-6-7-11-19(18)26-20/h3-13,16,21-22,31-32H,14-15H2,1-2H3,(H,27,29)(H,28,30)/t21-,22-/m0/s1
InChIKeyYYYPCPTYNVJRSA-VXKWHMMOSA-N
XLogP2.12
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 24861584) is [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is YYYPCPTYNVJRSA-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28BN3O4/c1-16(2)14-22(25(31)32)28-24(30)21(15-17-8-4-3-5-9-17)27-23(29)20-13-12-18-10-6-7-11-19(18)26-20/h3-13,16,21-22,31-32H,14-15H2,1-2H3,(H,27,29)(H,28,30)/t21-,22-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 433.32 g/mol, XLogP of 2.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 24861584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).