benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate

C22H28NO5P — CID 153387978

IUPACbenzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESC/C(=C\CCP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO
InChIInChI=1S/C22H28NO5P/c1-18(16-24)10-9-15-29(26,28-21-13-7-4-8-14-21)23-19(2)22(25)27-17-20-11-5-3-6-12-20/h3-8,10-14,19,24H,9,15-17H2,1-2H3,(H,23,26)/b18-10+/t19-,29?/m0/s1
InChIKeyZSPCSEYMHKSWNW-OZRVKTBRSA-N
MW417.44 g/mol
LogP4.31
Rot. Bonds11

About benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 153387978) has the molecular formula C22H28NO5P and a molecular weight of 417.44 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID153387978
Molecular FormulaC22H28NO5P
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Namebenzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
SMILESC/C(=C\CCP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO
InChIInChI=1S/C22H28NO5P/c1-18(16-24)10-9-15-29(26,28-21-13-7-4-8-14-21)23-19(2)22(25)27-17-20-11-5-3-6-12-20/h3-8,10-14,19,24H,9,15-17H2,1-2H3,(H,23,26)/b18-10+/t19-,29?/m0/s1
InChIKeyZSPCSEYMHKSWNW-OZRVKTBRSA-N
XLogP4.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.31
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 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane
CID 166454062
(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid
CID 171775227
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
benzyl (2S)-2-[[[(E)-5-[[[4-[[(2S)-2-azidopropanoyl]amino]phenyl]methoxycarbonyl-[2-(dimethylamino)ethyl]amino]methoxy]-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 171108035
[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphinate
CID 172675748
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
CID 71121798
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
benzyl (2S)-2-[[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enoxy]-phenoxyphosphoryl]amino]propanoate
CID 133081956
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane
CID 166454066
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
[(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate
CID 171836038

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate (CID 153387978) is benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is C/C(=C\CCP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO.
What is the InChIKey of benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ZSPCSEYMHKSWNW-OZRVKTBRSA-N. The full InChI is InChI=1S/C22H28NO5P/c1-18(16-24)10-9-15-29(26,28-21-13-7-4-8-14-21)23-19(2)22(25)27-17-20-11-5-3-6-12-20/h3-8,10-14,19,24H,9,15-17H2,1-2H3,(H,23,26)/b18-10+/t19-,29?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 417.44 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 153387978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).