[(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid

C20H27BN2O5 — CID 24800361

IUPAC[(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)[C@@H](C)O)B(O)O
InChIInChI=1S/C20H27BN2O5/c1-12(2)10-17(21(27)28)22-20(26)18(13(3)24)23-19(25)16-9-8-14-6-4-5-7-15(14)11-16/h4-9,11-13,17-18,24,27-28H,10H2,1-3H3,(H,22,26)(H,23,25)/t13-,17+,18+/m1/s1
InChIKeyTURMTQOERGSAFV-BVGQSLNGSA-N
MW386.26 g/mol
LogP0.86
Rot. Bonds8

About [(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 24800361) has the molecular formula C20H27BN2O5 and a molecular weight of 386.26 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID24800361
Molecular FormulaC20H27BN2O5
Molecular Weight386.26 g/mol
Exact Mass386.20
IUPAC Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)[C@@H](C)O)B(O)O
InChIInChI=1S/C20H27BN2O5/c1-12(2)10-17(21(27)28)22-20(26)18(13(3)24)23-19(25)16-9-8-14-6-4-5-7-15(14)11-16/h4-9,11-13,17-18,24,27-28H,10H2,1-3H3,(H,22,26)(H,23,25)/t13-,17+,18+/m1/s1
InChIKeyTURMTQOERGSAFV-BVGQSLNGSA-N
XLogP0.86
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 50.86
H-Bond Donors ≤ 55
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)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid (CID 24800361) is [(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is TURMTQOERGSAFV-BVGQSLNGSA-N. The full InChI is InChI=1S/C20H27BN2O5/c1-12(2)10-17(21(27)28)22-20(26)18(13(3)24)23-19(25)16-9-8-14-6-4-5-7-15(14)11-16/h4-9,11-13,17-18,24,27-28H,10H2,1-3H3,(H,22,26)(H,23,25)/t13-,17+,18+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 386.26 g/mol, XLogP of 0.86, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,3R)-3-hydroxy-2-(naphthalene-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 24800361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).