benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

C28H31NO5 — CID 23572757

IUPACbenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H31NO5/c1-28(2,3)34-27(31)29-25(18-26(30)33-20-22-12-8-5-9-13-22)23-14-16-24(17-15-23)32-19-21-10-6-4-7-11-21/h4-17,25H,18-20H2,1-3H3,(H,29,31)
InChIKeyIZLLXWURLOHUNN-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.96
Rot. Bonds9

About benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 23572757) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID23572757
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namebenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H31NO5/c1-28(2,3)34-27(31)29-25(18-26(30)33-20-22-12-8-5-9-13-22)23-14-16-24(17-15-23)32-19-21-10-6-4-7-11-21/h4-17,25H,18-20H2,1-3H3,(H,29,31)
InChIKeyIZLLXWURLOHUNN-UHFFFAOYSA-N
XLogP5.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 125411765
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 136658287
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate (CID 23572757) is benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate is CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is IZLLXWURLOHUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-28(2,3)34-27(31)29-25(18-26(30)33-20-22-12-8-5-9-13-22)23-14-16-24(17-15-23)32-19-21-10-6-4-7-11-21/h4-17,25H,18-20H2,1-3H3,(H,29,31).
What are the key properties of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 461.56 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 23572757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).