3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid

C25H32NO9P — CID 67726328

IUPAC3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid
SMILESCCOC(=O)CC(CC(=O)OCC)(NC(CC(=O)O)Cc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C25H32NO9P/c1-3-34-23(29)16-25(36(31,32)33,17-24(30)35-4-2)26-21(15-22(27)28)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21,26H,3-4,14-17H2,1-2H3,(H,27,28)(H2,31,32,33)
InChIKeyYEMKWCCSOSMNLY-UHFFFAOYSA-N
MW521.50 g/mol
LogP3.11
Rot. Bonds14

About 3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid

3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid (PubChem CID 67726328) has the molecular formula C25H32NO9P and a molecular weight of 521.50 g/mol. Its IUPAC name is 3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid
PubChem CID67726328
Molecular FormulaC25H32NO9P
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC Name3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid
SMILESCCOC(=O)CC(CC(=O)OCC)(NC(CC(=O)O)Cc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C25H32NO9P/c1-3-34-23(29)16-25(36(31,32)33,17-24(30)35-4-2)26-21(15-22(27)28)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21,26H,3-4,14-17H2,1-2H3,(H,27,28)(H2,31,32,33)
InChIKeyYEMKWCCSOSMNLY-UHFFFAOYSA-N
XLogP3.11
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(4-phenylphenyl)acetyl]amino]acetate
CID 163761967
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid
CID 121331824
ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate
CID 118952215
ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate
CID 90723987
4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
ethyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 163619613
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
2,2,3,3-tetradeuterio-4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 129010205
ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate
CID 162324491
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid?
The IUPAC name of 3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid (CID 67726328) is 3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid.
What is the SMILES notation for 3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid?
The canonical SMILES for 3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid is CCOC(=O)CC(CC(=O)OCC)(NC(CC(=O)O)Cc1ccc(-c2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of 3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid?
The InChIKey is YEMKWCCSOSMNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NO9P/c1-3-34-23(29)16-25(36(31,32)33,17-24(30)35-4-2)26-21(15-22(27)28)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21,26H,3-4,14-17H2,1-2H3,(H,27,28)(H2,31,32,33).
What are the key properties of 3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid?
3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid has a molecular weight of 521.50 g/mol, XLogP of 3.11, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 67726328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).