tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate

C24H31NO6 — CID 123615845

IUPACtert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCOCC(C=O)(Cc1ccc(OC)c(OCc2ccccc2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO6/c1-23(2,3)31-22(27)25-24(16-26,17-28-4)14-19-11-12-20(29-5)21(13-19)30-15-18-9-7-6-8-10-18/h6-13,16H,14-15,17H2,1-5H3,(H,25,27)
InChIKeyHBWGPPCMWJXPOF-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.93
Rot. Bonds10

About tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate

tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 123615845) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID123615845
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Nametert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCOCC(C=O)(Cc1ccc(OC)c(OCc2ccccc2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO6/c1-23(2,3)31-22(27)25-24(16-26,17-28-4)14-19-11-12-20(29-5)21(13-19)30-15-18-9-7-6-8-10-18/h6-13,16H,14-15,17H2,1-5H3,(H,25,27)
InChIKeyHBWGPPCMWJXPOF-UHFFFAOYSA-N
XLogP3.93
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-2-hydroxy-1-(4-methoxy-3-phenylmethoxyphenyl)ethyl]carbamate
CID 11428749
tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 74070944
methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 154974090
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
(2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865836
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
(2R)-4-methoxy-1-(4-methoxy-3-phenylmethoxyphenyl)-3,3-dimethylbutan-2-amine
CID 125466336
methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-phenylmethoxy-3-(trideuteriomethoxy)phenyl]propanoic acid
CID 11069497
tert-butyl N-[(3-ethynyl-4-phenylmethoxyphenyl)methyl]carbamate
CID 176508099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 123615845) is tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate is COCC(C=O)(Cc1ccc(OC)c(OCc2ccccc2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is HBWGPPCMWJXPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-23(2,3)31-22(27)25-24(16-26,17-28-4)14-19-11-12-20(29-5)21(13-19)30-15-18-9-7-6-8-10-18/h6-13,16H,14-15,17H2,1-5H3,(H,25,27).
What are the key properties of tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 429.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 123615845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).