[(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

C21H27BN2O4 — CID 44583044

IUPAC[(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)B(O)O
InChIInChI=1S/C21H27BN2O4/c1-15(2)13-19(22(27)28)24-21(26)18(14-16-9-5-3-6-10-16)23-20(25)17-11-7-4-8-12-17/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1
InChIKeyVYJGIZAZFZWYOU-OALUTQOASA-N
MW382.27 g/mol
LogP1.57
Rot. Bonds9

About [(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 44583044) has the molecular formula C21H27BN2O4 and a molecular weight of 382.27 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID44583044
Molecular FormulaC21H27BN2O4
Molecular Weight382.27 g/mol
Exact Mass382.21
IUPAC Name[(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)B(O)O
InChIInChI=1S/C21H27BN2O4/c1-15(2)13-19(22(27)28)24-21(26)18(14-16-9-5-3-6-10-16)23-20(25)17-11-7-4-8-12-17/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1
InChIKeyVYJGIZAZFZWYOU-OALUTQOASA-N
XLogP1.57
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 44583044) is [(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is VYJGIZAZFZWYOU-OALUTQOASA-N. The full InChI is InChI=1S/C21H27BN2O4/c1-15(2)13-19(22(27)28)24-21(26)18(14-16-9-5-3-6-10-16)23-20(25)17-11-7-4-8-12-17/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 382.27 g/mol, XLogP of 1.57, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 44583044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).