benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate

C34H35NO6 — CID 165117045

IUPACbenzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
SMILESCC(C)(O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H35NO6/c1-34(2,38)33(37)35-29(32(36)41-24-27-16-10-5-11-17-27)20-28-18-19-30(39-22-25-12-6-3-7-13-25)31(21-28)40-23-26-14-8-4-9-15-26/h3-19,21,29,38H,20,22-24H2,1-2H3,(H,35,37)/t29-/m0/s1
InChIKeyNYMRANJSHILHGI-LJAQVGFWSA-N
MW553.66 g/mol
LogP5.39
Rot. Bonds13

About benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate

benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate (PubChem CID 165117045) has the molecular formula C34H35NO6 and a molecular weight of 553.66 g/mol. Its IUPAC name is benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
PubChem CID165117045
Molecular FormulaC34H35NO6
Molecular Weight553.66 g/mol
Exact Mass553.25
IUPAC Namebenzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
SMILESCC(C)(O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H35NO6/c1-34(2,38)33(37)35-29(32(36)41-24-27-16-10-5-11-17-27)20-28-18-19-30(39-22-25-12-6-3-7-13-25)31(21-28)40-23-26-14-8-4-9-15-26/h3-19,21,29,38H,20,22-24H2,1-2H3,(H,35,37)/t29-/m0/s1
InChIKeyNYMRANJSHILHGI-LJAQVGFWSA-N
XLogP5.39
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
[5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate
CID 18641853
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxypropanoate
CID 23238101
benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11843871
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 168763796
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate
CID 123604883
benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76578740
benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 165116866
methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 154974090
benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate
CID 124746412

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate?
The IUPAC name of benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate (CID 165117045) is benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate?
The canonical SMILES for benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate is CC(C)(O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate?
The InChIKey is NYMRANJSHILHGI-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H35NO6/c1-34(2,38)33(37)35-29(32(36)41-24-27-16-10-5-11-17-27)20-28-18-19-30(39-22-25-12-6-3-7-13-25)31(21-28)40-23-26-14-8-4-9-15-26/h3-19,21,29,38H,20,22-24H2,1-2H3,(H,35,37)/t29-/m0/s1.
What are the key properties of benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate?
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate has a molecular weight of 553.66 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate is sourced from PubChem (CID 165117045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).