benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate

C27H28N2O6 — CID 3678567

IUPACbenzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate
SMILESCN(CC(=O)NC(Cc1ccc(O)cc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H28N2O6/c1-29(27(33)35-19-22-10-6-3-7-11-22)17-25(31)28-24(16-20-12-14-23(30)15-13-20)26(32)34-18-21-8-4-2-5-9-21/h2-15,24,30H,16-19H2,1H3,(H,28,31)
InChIKeyHQIQOOXSWFHGED-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.43
Rot. Bonds10

About benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate

benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate (PubChem CID 3678567) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate
PubChem CID3678567
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Namebenzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate
SMILESCN(CC(=O)NC(Cc1ccc(O)cc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H28N2O6/c1-29(27(33)35-19-22-10-6-3-7-11-22)17-25(31)28-24(16-20-12-14-23(30)15-13-20)26(32)34-18-21-8-4-2-5-9-21/h2-15,24,30H,16-19H2,1H3,(H,28,31)
InChIKeyHQIQOOXSWFHGED-UHFFFAOYSA-N
XLogP3.43
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 99658366
[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate
CID 178172633
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 6992492
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
benzyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoate
CID 170258051
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 155179952
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 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate?
The IUPAC name of benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate (CID 3678567) is benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate?
The canonical SMILES for benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate is CN(CC(=O)NC(Cc1ccc(O)cc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate?
The InChIKey is HQIQOOXSWFHGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-29(27(33)35-19-22-10-6-3-7-11-22)17-25(31)28-24(16-20-12-14-23(30)15-13-20)26(32)34-18-21-8-4-2-5-9-21/h2-15,24,30H,16-19H2,1H3,(H,28,31).
What are the key properties of benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate?
benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate has a molecular weight of 476.53 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 3678567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).