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

C19H26BN3O5 — CID 11710784

IUPAC[(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H](C)O)B(O)O
InChIInChI=1S/C19H26BN3O5/c1-11(2)10-16(20(27)28)22-19(26)17(12(3)24)23-18(25)15-9-8-13-6-4-5-7-14(13)21-15/h4-9,11-12,16-17,24,27-28H,10H2,1-3H3,(H,22,26)(H,23,25)/t12-,16+,17+/m1/s1
InChIKeyFJKDCVDXHQLKNK-DQYPLSBCSA-N
MW387.25 g/mol
LogP0.26
Rot. Bonds8

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

[(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 11710784) has the molecular formula C19H26BN3O5 and a molecular weight of 387.25 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID11710784
Molecular FormulaC19H26BN3O5
Molecular Weight387.25 g/mol
Exact Mass387.20
IUPAC Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H](C)O)B(O)O
InChIInChI=1S/C19H26BN3O5/c1-11(2)10-16(20(27)28)22-19(26)17(12(3)24)23-18(25)15-9-8-13-6-4-5-7-14(13)21-15/h4-9,11-12,16-17,24,27-28H,10H2,1-3H3,(H,22,26)(H,23,25)/t12-,16+,17+/m1/s1
InChIKeyFJKDCVDXHQLKNK-DQYPLSBCSA-N
XLogP0.26
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid (CID 11710784) is [(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is FJKDCVDXHQLKNK-DQYPLSBCSA-N. The full InChI is InChI=1S/C19H26BN3O5/c1-11(2)10-16(20(27)28)22-19(26)17(12(3)24)23-18(25)15-9-8-13-6-4-5-7-14(13)21-15/h4-9,11-12,16-17,24,27-28H,10H2,1-3H3,(H,22,26)(H,23,25)/t12-,16+,17+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 387.25 g/mol, XLogP of 0.26, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 11710784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).