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

C26H31BN2O5 — CID 44583177

IUPAC[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C26H31BN2O5/c1-18(2)15-24(27(32)33)29-25(30)23(28-26(31)34-17-19-9-4-3-5-10-19)16-21-13-8-12-20-11-6-7-14-22(20)21/h3-14,18,23-24,32-33H,15-17H2,1-2H3,(H,28,31)(H,29,30)/t23-,24-/m0/s1
InChIKeyHICUEKGAPUXXJG-ZEQRLZLVSA-N
MW462.36 g/mol
LogP3.22
Rot. Bonds10

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

[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 44583177) has the molecular formula C26H31BN2O5 and a molecular weight of 462.36 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID44583177
Molecular FormulaC26H31BN2O5
Molecular Weight462.36 g/mol
Exact Mass462.23
IUPAC Name[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C26H31BN2O5/c1-18(2)15-24(27(32)33)29-25(30)23(28-26(31)34-17-19-9-4-3-5-10-19)16-21-13-8-12-20-11-6-7-14-22(20)21/h3-14,18,23-24,32-33H,15-17H2,1-2H3,(H,28,31)(H,29,30)/t23-,24-/m0/s1
InChIKeyHICUEKGAPUXXJG-ZEQRLZLVSA-N
XLogP3.22
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 53.22
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-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid (CID 44583177) is [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is HICUEKGAPUXXJG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H31BN2O5/c1-18(2)15-24(27(32)33)29-25(30)23(28-26(31)34-17-19-9-4-3-5-10-19)16-21-13-8-12-20-11-6-7-14-22(20)21/h3-14,18,23-24,32-33H,15-17H2,1-2H3,(H,28,31)(H,29,30)/t23-,24-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 462.36 g/mol, XLogP of 3.22, 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-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 44583177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).