(2S)-2-benzamidopropanoate;tetrabutylphosphanium

C26H46NO3P — CID 68742086

IUPAC(2S)-2-benzamidopropanoate;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.C[C@H](NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C16H36P.C10H11NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h5-16H2,1-4H3;2-7H,1H3,(H,11,12)(H,13,14)/q+1;/p-1/t;7-/m.0/s1
InChIKeyYWMVIXRVDXTEFL-ZLTKDMPESA-M
MW451.63 g/mol
LogP5.76
Rot. Bonds15

About (2S)-2-benzamidopropanoate;tetrabutylphosphanium

(2S)-2-benzamidopropanoate;tetrabutylphosphanium (PubChem CID 68742086) has the molecular formula C26H46NO3P and a molecular weight of 451.63 g/mol. Its IUPAC name is (2S)-2-benzamidopropanoate;tetrabutylphosphanium.

Molecular Properties

Compound Name(2S)-2-benzamidopropanoate;tetrabutylphosphanium
PubChem CID68742086
Molecular FormulaC26H46NO3P
Molecular Weight451.63 g/mol
Exact Mass451.32
IUPAC Name(2S)-2-benzamidopropanoate;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.C[C@H](NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C16H36P.C10H11NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h5-16H2,1-4H3;2-7H,1H3,(H,11,12)(H,13,14)/q+1;/p-1/t;7-/m.0/s1
InChIKeyYWMVIXRVDXTEFL-ZLTKDMPESA-M
XLogP5.76
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
N-(1-chloropentyl)benzamide
CID 154358932
propyl 2-benzamidopropanoate
CID 71628004
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
methyl (2S)-2-benzamidopropanoate
CID 6364617
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102098
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102099
hydrogen carbonate;bis(tetrabutylphosphanium)
CID 139200490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamidopropanoate;tetrabutylphosphanium?
The IUPAC name of (2S)-2-benzamidopropanoate;tetrabutylphosphanium (CID 68742086) is (2S)-2-benzamidopropanoate;tetrabutylphosphanium.
What is the SMILES notation for (2S)-2-benzamidopropanoate;tetrabutylphosphanium?
The canonical SMILES for (2S)-2-benzamidopropanoate;tetrabutylphosphanium is CCCC[P+](CCCC)(CCCC)CCCC.C[C@H](NC(=O)c1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-benzamidopropanoate;tetrabutylphosphanium?
The InChIKey is YWMVIXRVDXTEFL-ZLTKDMPESA-M. The full InChI is InChI=1S/C16H36P.C10H11NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h5-16H2,1-4H3;2-7H,1H3,(H,11,12)(H,13,14)/q+1;/p-1/t;7-/m.0/s1.
What are the key properties of (2S)-2-benzamidopropanoate;tetrabutylphosphanium?
(2S)-2-benzamidopropanoate;tetrabutylphosphanium has a molecular weight of 451.63 g/mol, XLogP of 5.76, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamidopropanoate;tetrabutylphosphanium is sourced from PubChem (CID 68742086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).