[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid

C26H36BN3O6 — CID 10163792

IUPAC[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)N1CCOCC1)B(O)O
InChIInChI=1S/C26H36BN3O6/c1-19(2)16-24(27(33)34)29-25(31)23(28-26(32)30-12-14-35-15-13-30)17-20-8-10-22(11-9-20)36-18-21-6-4-3-5-7-21/h3-11,19,23-24,33-34H,12-18H2,1-2H3,(H,28,32)(H,29,31)/t23-,24-/m0/s1
InChIKeyHAKXAEVINBPTIH-ZEQRLZLVSA-N
MW497.40 g/mol
LogP1.76
Rot. Bonds11

About [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid (PubChem CID 10163792) has the molecular formula C26H36BN3O6 and a molecular weight of 497.40 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid
PubChem CID10163792
Molecular FormulaC26H36BN3O6
Molecular Weight497.40 g/mol
Exact Mass497.27
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)N1CCOCC1)B(O)O
InChIInChI=1S/C26H36BN3O6/c1-19(2)16-24(27(33)34)29-25(31)23(28-26(32)30-12-14-35-15-13-30)17-20-8-10-22(11-9-20)36-18-21-6-4-3-5-7-21/h3-11,19,23-24,33-34H,12-18H2,1-2H3,(H,28,32)(H,29,31)/t23-,24-/m0/s1
InChIKeyHAKXAEVINBPTIH-ZEQRLZLVSA-N
XLogP1.76
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 51.76
H-Bond Donors ≤ 54
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)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid (CID 10163792) is [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)N1CCOCC1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid?
The InChIKey is HAKXAEVINBPTIH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H36BN3O6/c1-19(2)16-24(27(33)34)29-25(31)23(28-26(32)30-12-14-35-15-13-30)17-20-8-10-22(11-9-20)36-18-21-6-4-3-5-7-21/h3-11,19,23-24,33-34H,12-18H2,1-2H3,(H,28,32)(H,29,31)/t23-,24-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid has a molecular weight of 497.40 g/mol, XLogP of 1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 10163792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).