benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate

C24H31NO5 — CID 155179952

IUPACbenzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(C)(C)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H31NO5/c1-4-30-24(2,3)15-14-22(27)25-21(16-18-10-12-20(26)13-11-18)23(28)29-17-19-8-6-5-7-9-19/h5-13,21,26H,4,14-17H2,1-3H3,(H,25,27)/t21-/m0/s1
InChIKeyOAIAOONPMUYXAQ-NRFANRHFSA-N
MW413.51 g/mol
LogP3.76
Rot. Bonds11

About benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate

benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 155179952) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID155179952
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Namebenzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(C)(C)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H31NO5/c1-4-30-24(2,3)15-14-22(27)25-21(16-18-10-12-20(26)13-11-18)23(28)29-17-19-8-6-5-7-9-19/h5-13,21,26H,4,14-17H2,1-3H3,(H,25,27)/t21-/m0/s1
InChIKeyOAIAOONPMUYXAQ-NRFANRHFSA-N
XLogP3.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate
CID 170258051
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate
CID 3678567
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid
CID 142022989
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoate;benzyl (2S)-3-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoate;methane
CID 161360599
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate (CID 155179952) is benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate is CCOC(C)(C)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is OAIAOONPMUYXAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31NO5/c1-4-30-24(2,3)15-14-22(27)25-21(16-18-10-12-20(26)13-11-18)23(28)29-17-19-8-6-5-7-9-19/h5-13,21,26H,4,14-17H2,1-3H3,(H,25,27)/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate?
benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 413.51 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 155179952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).