methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate

C28H31NO5 — CID 129246220

IUPACmethyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CC(C)c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C28H31NO5/c1-20(16-27(30)29-21(2)28(31)32-3)25-15-14-24(33-18-22-10-6-4-7-11-22)17-26(25)34-19-23-12-8-5-9-13-23/h4-15,17,20-21H,16,18-19H2,1-3H3,(H,29,30)
InChIKeyXKXCEUZGRCJWRR-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.02
Rot. Bonds11

About methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate

methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate (PubChem CID 129246220) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate
PubChem CID129246220
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namemethyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CC(C)c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C28H31NO5/c1-20(16-27(30)29-21(2)28(31)32-3)25-15-14-24(33-18-22-10-6-4-7-11-22)17-26(25)34-19-23-12-8-5-9-13-23/h4-15,17,20-21H,16,18-19H2,1-3H3,(H,29,30)
InChIKeyXKXCEUZGRCJWRR-UHFFFAOYSA-N
XLogP5.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid
CID 129246167
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
3-[2,4-bis(phenylmethoxy)phenyl]butanal
CID 138513595
3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
CID 138968259
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854
methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate
CID 87120228
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
CID 171372762
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
methyl (2R)-3-hydroxy-2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]propanoate
CID 9277684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate?
The IUPAC name of methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate (CID 129246220) is methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate.
What is the SMILES notation for methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate?
The canonical SMILES for methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate is COC(=O)C(C)NC(=O)CC(C)c1ccc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate?
The InChIKey is XKXCEUZGRCJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-20(16-27(30)29-21(2)28(31)32-3)25-15-14-24(33-18-22-10-6-4-7-11-22)17-26(25)34-19-23-12-8-5-9-13-23/h4-15,17,20-21H,16,18-19H2,1-3H3,(H,29,30).
What are the key properties of methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate?
methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate has a molecular weight of 461.56 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate is sourced from PubChem (CID 129246220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).