benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane

C25H36NO4P — CID 166454062

IUPACbenzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane
SMILESCC.CC(C)=CCCP(=O)(NC(C)C(=O)OCc1ccccc1)Oc1ccc(C)cc1
InChIInChI=1S/C23H30NO4P.C2H6/c1-18(2)9-8-16-29(26,28-22-14-12-19(3)13-15-22)24-20(4)23(25)27-17-21-10-6-5-7-11-21;1-2/h5-7,9-15,20H,8,16-17H2,1-4H3,(H,24,26);1-2H3
InChIKeyXGJCXROCSYZWDQ-UHFFFAOYSA-N
MW445.54 g/mol
LogP6.67
Rot. Bonds10

About benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane

benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane (PubChem CID 166454062) has the molecular formula C25H36NO4P and a molecular weight of 445.54 g/mol. Its IUPAC name is benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane.

Molecular Properties

Compound Namebenzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane
PubChem CID166454062
Molecular FormulaC25H36NO4P
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC Namebenzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane
SMILESCC.CC(C)=CCCP(=O)(NC(C)C(=O)OCc1ccccc1)Oc1ccc(C)cc1
InChIInChI=1S/C23H30NO4P.C2H6/c1-18(2)9-8-16-29(26,28-22-14-12-19(3)13-15-22)24-20(4)23(25)27-17-21-10-6-5-7-11-21;1-2/h5-7,9-15,20H,8,16-17H2,1-4H3,(H,24,26);1-2H3
InChIKeyXGJCXROCSYZWDQ-UHFFFAOYSA-N
XLogP6.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
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-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
benzyl 2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-methylphenoxy)phosphanyl]amino]propanoate;ethane
CID 166454066
(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid
CID 171775227
benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 130187462
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
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
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 147334956

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane?
The IUPAC name of benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane (CID 166454062) is benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane.
What is the SMILES notation for benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane?
The canonical SMILES for benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane is CC.CC(C)=CCCP(=O)(NC(C)C(=O)OCc1ccccc1)Oc1ccc(C)cc1.
What is the InChIKey of benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane?
The InChIKey is XGJCXROCSYZWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO4P.C2H6/c1-18(2)9-8-16-29(26,28-22-14-12-19(3)13-15-22)24-20(4)23(25)27-17-21-10-6-5-7-11-21;1-2/h5-7,9-15,20H,8,16-17H2,1-4H3,(H,24,26);1-2H3.
What are the key properties of benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane?
benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane has a molecular weight of 445.54 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane is sourced from PubChem (CID 166454062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).