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

C22H29BN2O5 — CID 44583045

IUPAC[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C22H29BN2O5/c1-16(2)13-20(23(28)29)25-21(26)19(14-17-9-5-3-6-10-17)24-22(27)30-15-18-11-7-4-8-12-18/h3-12,16,19-20,28-29H,13-15H2,1-2H3,(H,24,27)(H,25,26)/t19-,20-/m0/s1
InChIKeyAWXYNBQZTHUWIM-PMACEKPBSA-N
MW412.30 g/mol
LogP2.07
Rot. Bonds10

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

[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 44583045) has the molecular formula C22H29BN2O5 and a molecular weight of 412.30 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID44583045
Molecular FormulaC22H29BN2O5
Molecular Weight412.30 g/mol
Exact Mass412.22
IUPAC Name[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C22H29BN2O5/c1-16(2)13-20(23(28)29)25-21(26)19(14-17-9-5-3-6-10-17)24-22(27)30-15-18-11-7-4-8-12-18/h3-12,16,19-20,28-29H,13-15H2,1-2H3,(H,24,27)(H,25,26)/t19-,20-/m0/s1
InChIKeyAWXYNBQZTHUWIM-PMACEKPBSA-N
XLogP2.07
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 52.07
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-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid (CID 44583045) is [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is AWXYNBQZTHUWIM-PMACEKPBSA-N. The full InChI is InChI=1S/C22H29BN2O5/c1-16(2)13-20(23(28)29)25-21(26)19(14-17-9-5-3-6-10-17)24-22(27)30-15-18-11-7-4-8-12-18/h3-12,16,19-20,28-29H,13-15H2,1-2H3,(H,24,27)(H,25,26)/t19-,20-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 412.30 g/mol, XLogP of 2.07, 10 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-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 44583045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).