[1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium

C22H27NO5P+ — CID 22161457

IUPAC[1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
SMILESO=C(O)CCNC(=O)C(Cc1ccccc1)O[P+](=O)CCCCc1ccccc1
InChIInChI=1S/C22H26NO5P/c24-21(25)14-15-23-22(26)20(17-19-12-5-2-6-13-19)28-29(27)16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20H,7-8,11,14-17H2,(H-,23,24,25,26)/p+1
InChIKeyKENAVXHJMVWURF-UHFFFAOYSA-O
MW416.43 g/mol
LogP3.97
Rot. Bonds13

About [1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium

[1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium (PubChem CID 22161457) has the molecular formula C22H27NO5P+ and a molecular weight of 416.43 g/mol. Its IUPAC name is [1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium.

Molecular Properties

Compound Name[1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
PubChem CID22161457
Molecular FormulaC22H27NO5P+
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
SMILESO=C(O)CCNC(=O)C(Cc1ccccc1)O[P+](=O)CCCCc1ccccc1
InChIInChI=1S/C22H26NO5P/c24-21(25)14-15-23-22(26)20(17-19-12-5-2-6-13-19)28-29(27)16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20H,7-8,11,14-17H2,(H-,23,24,25,26)/p+1
InChIKeyKENAVXHJMVWURF-UHFFFAOYSA-O
XLogP3.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
3-[[(2R)-2-benzyl-3-methylbutanoyl]amino]propanoic acid
CID 124682272
4-[(2-hydroxy-6-phenylhexanoyl)amino]butanoic acid
CID 11572902
4-(2-carboxyethylcarbamoyl)-6-phenyl-2-(2-phenylethyl)hexanoic acid
CID 14557712
3-(6-phenylhexylamino)propanoic acid
CID 19811158
3-[[(2S)-2-[[methoxy(2-phenylethyl)phosphoryl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 54260175
15-phenylpentadecanoic acid
CID 2737151
3-(2-phenoxypropanoylamino)propanoic acid
CID 43092387
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
3-[(2,2-dimethyl-5-phenylpentyl)carbamoylamino]propanoic acid
CID 122002181
lanthanum;3-phenylpropanoic acid
CID 174887955

Frequently Asked Questions

What is the IUPAC name of [1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium?
The IUPAC name of [1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium (CID 22161457) is [1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium.
What is the SMILES notation for [1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium?
The canonical SMILES for [1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium is O=C(O)CCNC(=O)C(Cc1ccccc1)O[P+](=O)CCCCc1ccccc1.
What is the InChIKey of [1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium?
The InChIKey is KENAVXHJMVWURF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26NO5P/c24-21(25)14-15-23-22(26)20(17-19-12-5-2-6-13-19)28-29(27)16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20H,7-8,11,14-17H2,(H-,23,24,25,26)/p+1.
What are the key properties of [1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium?
[1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium has a molecular weight of 416.43 g/mol, XLogP of 3.97, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium is sourced from PubChem (CID 22161457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).