2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid

C30H35NO5 — CID 129246167

IUPAC2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CC(C)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C30H35NO5/c1-21(2)16-27(30(33)34)31-29(32)17-22(3)26-15-14-25(35-19-23-10-6-4-7-11-23)18-28(26)36-20-24-12-8-5-9-13-24/h4-15,18,21-22,27H,16-17,19-20H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyJXOPSCTURSJZHD-UHFFFAOYSA-N
MW489.61 g/mol
LogP5.95
Rot. Bonds13

About 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid

2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid (PubChem CID 129246167) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid
PubChem CID129246167
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CC(C)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C30H35NO5/c1-21(2)16-27(30(33)34)31-29(32)17-22(3)26-15-14-25(35-19-23-10-6-4-7-11-23)18-28(26)36-20-24-12-8-5-9-13-24/h4-15,18,21-22,27H,16-17,19-20H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyJXOPSCTURSJZHD-UHFFFAOYSA-N
XLogP5.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate
CID 129246220
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695779
3-[2,4-bis(phenylmethoxy)phenyl]butanal
CID 138513595
(2S)-4-methyl-2-(4-phenylmethoxybutanoylamino)pentanoic acid
CID 119360898
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2R)-4-methyl-2-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119363955
(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61138039
3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
CID 138968259
(2R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975786
(2R)-4-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]pentanoic acid
CID 122037396
4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid (CID 129246167) is 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CC(C)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid?
The InChIKey is JXOPSCTURSJZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-21(2)16-27(30(33)34)31-29(32)17-22(3)26-15-14-25(35-19-23-10-6-4-7-11-23)18-28(26)36-20-24-12-8-5-9-13-24/h4-15,18,21-22,27H,16-17,19-20H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid?
2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid has a molecular weight of 489.61 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 129246167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).