4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid

C24H29NO5 — CID 11856049

IUPAC4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)C(CCCNC(=O)CCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29NO5/c1-2-30-24(29)21(9-6-16-25-22(26)14-15-23(27)28)17-18-10-12-20(13-11-18)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,2,6,9,14-17H2,1H3,(H,25,26)(H,27,28)
InChIKeyZSASZISMUOEMDJ-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.84
Rot. Bonds12

About 4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid

4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid (PubChem CID 11856049) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid
PubChem CID11856049
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)C(CCCNC(=O)CCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29NO5/c1-2-30-24(29)21(9-6-16-25-22(26)14-15-23(27)28)17-18-10-12-20(13-11-18)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,2,6,9,14-17H2,1H3,(H,25,26)(H,27,28)
InChIKeyZSASZISMUOEMDJ-UHFFFAOYSA-N
XLogP3.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
5-[[2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-pentylpentanamide
CID 171640025
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
N-butyl-8-(4-phenylphenyl)octanamide
CID 152778485
5-[[4-ethoxy-3-(1H-indol-3-ylmethyl)-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123885715
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782
ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate
CID 15432308
ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate
CID 91309476
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid (CID 11856049) is 4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid is CCOC(=O)C(CCCNC(=O)CCC(=O)O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid?
The InChIKey is ZSASZISMUOEMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-2-30-24(29)21(9-6-16-25-22(26)14-15-23(27)28)17-18-10-12-20(13-11-18)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,2,6,9,14-17H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid?
4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid has a molecular weight of 411.50 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11856049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).