CID 59032183

C26H36BNO3Si — CID 59032183

IUPAC—
SMILES[B]C(=O)N[C@H](Cc1ccccc1)[C@@H](C[C@H](Cc1ccccc1)C(=O)O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H36BNO3Si/c1-26(2,3)32(4,5)23(18-21(24(29)30)16-19-12-8-6-9-13-19)22(28-25(27)31)17-20-14-10-7-11-15-20/h6-15,21-23H,16-18H2,1-5H3,(H,28,31)(H,29,30)/t21-,22+,23+/m0/s1
InChIKeyHQLUEZGCHITGFB-YTFSRNRJSA-N
MW449.48 g/mol
LogP5.69
Rot. Bonds10

About CID 59032183

CID 59032183 (PubChem CID 59032183) has the molecular formula C26H36BNO3Si and a molecular weight of 449.48 g/mol.

Molecular Properties

Compound NameCID 59032183
PubChem CID59032183
Molecular FormulaC26H36BNO3Si
Molecular Weight449.48 g/mol
Exact Mass449.26
IUPAC Name—
SMILES[B]C(=O)N[C@H](Cc1ccccc1)[C@@H](C[C@H](Cc1ccccc1)C(=O)O)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H36BNO3Si/c1-26(2,3)32(4,5)23(18-21(24(29)30)16-19-12-8-6-9-13-19)22(28-25(27)31)17-20-14-10-7-11-15-20/h6-15,21-23H,16-18H2,1-5H3,(H,28,31)(H,29,30)/t21-,22+,23+/m0/s1
InChIKeyHQLUEZGCHITGFB-YTFSRNRJSA-N
XLogP5.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 23566642
2-benzyl-4-methylpentanoic acid
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(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
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2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
CID 19037389
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
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(4R)-2-benzyl-4-(carboxyamino)pentanedioic acid
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(2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
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(2R)-2-benzyl-6-phenylhexanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 59032183?
The IUPAC name of CID 59032183 (CID 59032183) is not available.
What is the SMILES notation for CID 59032183?
The canonical SMILES for CID 59032183 is [B]C(=O)N[C@H](Cc1ccccc1)[C@@H](C[C@H](Cc1ccccc1)C(=O)O)[Si](C)(C)C(C)(C)C.
What is the InChIKey of CID 59032183?
The InChIKey is HQLUEZGCHITGFB-YTFSRNRJSA-N. The full InChI is InChI=1S/C26H36BNO3Si/c1-26(2,3)32(4,5)23(18-21(24(29)30)16-19-12-8-6-9-13-19)22(28-25(27)31)17-20-14-10-7-11-15-20/h6-15,21-23H,16-18H2,1-5H3,(H,28,31)(H,29,30)/t21-,22+,23+/m0/s1.
What are the key properties of CID 59032183?
CID 59032183 has a molecular weight of 449.48 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59032183 is sourced from PubChem (CID 59032183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).