benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane

C25H36NO4P — CID 166454066

IUPACbenzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane
SMILESC/C(=C\CCP(NC(C)C(=O)OCc1ccccc1)Oc1ccc(C)cc1)CO.CC
InChIInChI=1S/C23H30NO4P.C2H6/c1-18-11-13-22(14-12-18)28-29(15-7-8-19(2)16-25)24-20(3)23(26)27-17-21-9-5-4-6-10-21;1-2/h4-6,8-14,20,24-25H,7,15-17H2,1-3H3;1-2H3/b19-8+;
InChIKeyMXZUMXLXKWSAPV-BTSUEJIHSA-N
MW445.54 g/mol
LogP5.76
Rot. Bonds11

About benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane

benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane (PubChem CID 166454066) has the molecular formula C25H36NO4P and a molecular weight of 445.54 g/mol. Its IUPAC name is benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane.

Molecular Properties

Compound Namebenzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane
PubChem CID166454066
Molecular FormulaC25H36NO4P
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC Namebenzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane
SMILESC/C(=C\CCP(NC(C)C(=O)OCc1ccccc1)Oc1ccc(C)cc1)CO.CC
InChIInChI=1S/C23H30NO4P.C2H6/c1-18-11-13-22(14-12-18)28-29(15-7-8-19(2)16-25)24-20(3)23(26)27-17-21-9-5-4-6-10-21;1-2/h4-6,8-14,20,24-25H,7,15-17H2,1-3H3;1-2H3/b19-8+;
InChIKeyMXZUMXLXKWSAPV-BTSUEJIHSA-N
XLogP5.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387978
benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane
CID 166454062
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
benzyl 2-(2,6-diethylanilino)propanoate
CID 20574847
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane?
The IUPAC name of benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane (CID 166454066) is benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane.
What is the SMILES notation for benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane?
The canonical SMILES for benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane is C/C(=C\CCP(NC(C)C(=O)OCc1ccccc1)Oc1ccc(C)cc1)CO.CC.
What is the InChIKey of benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane?
The InChIKey is MXZUMXLXKWSAPV-BTSUEJIHSA-N. The full InChI is InChI=1S/C23H30NO4P.C2H6/c1-18-11-13-22(14-12-18)28-29(15-7-8-19(2)16-25)24-20(3)23(26)27-17-21-9-5-4-6-10-21;1-2/h4-6,8-14,20,24-25H,7,15-17H2,1-3H3;1-2H3/b19-8+;.
What are the key properties of benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane?
benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane has a molecular weight of 445.54 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane is sourced from PubChem (CID 166454066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).