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

C19H25BN2O5 — CID 24861285

IUPAC[(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccoc1)B(O)O
InChIInChI=1S/C19H25BN2O5/c1-13(2)10-17(20(25)26)22-19(24)16(11-14-6-4-3-5-7-14)21-18(23)15-8-9-27-12-15/h3-9,12-13,16-17,25-26H,10-11H2,1-2H3,(H,21,23)(H,22,24)/t16-,17-/m0/s1
InChIKeyAKZUQXFYILBBRD-IRXDYDNUSA-N
MW372.23 g/mol
LogP1.16
Rot. Bonds9

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

[(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 24861285) has the molecular formula C19H25BN2O5 and a molecular weight of 372.23 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID24861285
Molecular FormulaC19H25BN2O5
Molecular Weight372.23 g/mol
Exact Mass372.19
IUPAC Name[(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccoc1)B(O)O
InChIInChI=1S/C19H25BN2O5/c1-13(2)10-17(20(25)26)22-19(24)16(11-14-6-4-3-5-7-14)21-18(23)15-8-9-27-12-15/h3-9,12-13,16-17,25-26H,10-11H2,1-2H3,(H,21,23)(H,22,24)/t16-,17-/m0/s1
InChIKeyAKZUQXFYILBBRD-IRXDYDNUSA-N
XLogP1.16
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 51.16
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)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 24861285) is [(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccoc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is AKZUQXFYILBBRD-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H25BN2O5/c1-13(2)10-17(20(25)26)22-19(24)16(11-14-6-4-3-5-7-14)21-18(23)15-8-9-27-12-15/h3-9,12-13,16-17,25-26H,10-11H2,1-2H3,(H,21,23)(H,22,24)/t16-,17-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 372.23 g/mol, XLogP of 1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 24861285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).