[(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid

C24H36BN3O7 — CID 174052168

IUPAC[(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
SMILESO=C(N[C@@H](CCCc1ccccc1)B(O)O)C(CC(=O)N1CCOCC1)NC(=O)C1CCCCO1
InChIInChI=1S/C24H36BN3O7/c29-22(28-12-15-34-16-13-28)17-19(26-24(31)20-10-4-5-14-35-20)23(30)27-21(25(32)33)11-6-9-18-7-2-1-3-8-18/h1-3,7-8,19-21,32-33H,4-6,9-17H2,(H,26,31)(H,27,30)/t19?,20?,21-/m0/s1
InChIKeyMFEFTMRFRSEKHT-CBNMVNINSA-N
MW489.38 g/mol
LogP-0.19
Rot. Bonds11

About [(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid

[(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid (PubChem CID 174052168) has the molecular formula C24H36BN3O7 and a molecular weight of 489.38 g/mol. Its IUPAC name is [(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
PubChem CID174052168
Molecular FormulaC24H36BN3O7
Molecular Weight489.38 g/mol
Exact Mass489.26
IUPAC Name[(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
SMILESO=C(N[C@@H](CCCc1ccccc1)B(O)O)C(CC(=O)N1CCOCC1)NC(=O)C1CCCCO1
InChIInChI=1S/C24H36BN3O7/c29-22(28-12-15-34-16-13-28)17-19(26-24(31)20-10-4-5-14-35-20)23(30)27-21(25(32)33)11-6-9-18-7-2-1-3-8-18/h1-3,7-8,19-21,32-33H,4-6,9-17H2,(H,26,31)(H,27,30)/t19?,20?,21-/m0/s1
InChIKeyMFEFTMRFRSEKHT-CBNMVNINSA-N
XLogP-0.19
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid (CID 174052168) is [(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid is O=C(N[C@@H](CCCc1ccccc1)B(O)O)C(CC(=O)N1CCOCC1)NC(=O)C1CCCCO1.
What is the InChIKey of [(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid?
The InChIKey is MFEFTMRFRSEKHT-CBNMVNINSA-N. The full InChI is InChI=1S/C24H36BN3O7/c29-22(28-12-15-34-16-13-28)17-19(26-24(31)20-10-4-5-14-35-20)23(30)27-21(25(32)33)11-6-9-18-7-2-1-3-8-18/h1-3,7-8,19-21,32-33H,4-6,9-17H2,(H,26,31)(H,27,30)/t19?,20?,21-/m0/s1.
What are the key properties of [(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid?
[(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid has a molecular weight of 489.38 g/mol, XLogP of -0.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid is sourced from PubChem (CID 174052168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).