[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid

C25H29BN2O4 — CID 102483235

IUPAC[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12)B(O)O
InChIInChI=1S/C25H29BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(16-18-9-4-3-5-10-18)27-24(29)21-14-8-12-19-11-6-7-13-20(19)21/h3-14,17,22-23,31-32H,15-16H2,1-2H3,(H,27,29)(H,28,30)/t22-,23-/m0/s1
InChIKeyGCZTWIZNIQCNSO-GOTSBHOMSA-N
MW432.33 g/mol
LogP2.72
Rot. Bonds9

About [(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid (PubChem CID 102483235) has the molecular formula C25H29BN2O4 and a molecular weight of 432.33 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
PubChem CID102483235
Molecular FormulaC25H29BN2O4
Molecular Weight432.33 g/mol
Exact Mass432.22
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12)B(O)O
InChIInChI=1S/C25H29BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(16-18-9-4-3-5-10-18)27-24(29)21-14-8-12-19-11-6-7-13-20(19)21/h3-14,17,22-23,31-32H,15-16H2,1-2H3,(H,27,29)(H,28,30)/t22-,23-/m0/s1
InChIKeyGCZTWIZNIQCNSO-GOTSBHOMSA-N
XLogP2.72
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
2-[[2-(naphthalene-1-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 77473542
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
CID 24861288
[(1R)-3-methyl-1-[[(2S)-2-[[(2S)-1-[2-(naphthalene-1-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanethioyl]amino]butyl]boronic acid
CID 88908651
[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 3723260
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
CID 42725029
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
[(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid
CID 74765724

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid (CID 102483235) is [(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid?
The InChIKey is GCZTWIZNIQCNSO-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H29BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(16-18-9-4-3-5-10-18)27-24(29)21-14-8-12-19-11-6-7-13-20(19)21/h3-14,17,22-23,31-32H,15-16H2,1-2H3,(H,27,29)(H,28,30)/t22-,23-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid has a molecular weight of 432.33 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 102483235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).