sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate

C24H28NNaO5 — CID 74088781

IUPACsodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C24H29NO5.Na/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/q;+1/p-1
InChIKeyRRTBVEJIZWGATF-UHFFFAOYSA-M
MW433.48 g/mol
LogP-0.50
Rot. Bonds11

About sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate

sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate (PubChem CID 74088781) has the molecular formula C24H28NNaO5 and a molecular weight of 433.48 g/mol. Its IUPAC name is sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
PubChem CID74088781
Molecular FormulaC24H28NNaO5
Molecular Weight433.48 g/mol
Exact Mass433.19
IUPAC Namesodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C24H29NO5.Na/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/q;+1/p-1
InChIKeyRRTBVEJIZWGATF-UHFFFAOYSA-M
XLogP-0.50
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
ethyl (2R,4S)-4-(4,4-dihydroxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 138720356
(2S)-2-[[4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 139368435
ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 57204865
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate
CID 155691563
(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 139368417
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 (2R,4S)-4-[[(6R)-6-acetyl-8-methyl-4-oxononanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159622415
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
4-[[(4S)-5-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68753820
4-[[(2S,4S)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid;ethyl (4S)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoate;hydrochloride
CID 159906622

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate (CID 74088781) is sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate is CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate?
The InChIKey is RRTBVEJIZWGATF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29NO5.Na/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/q;+1/p-1.
What are the key properties of sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate?
sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate has a molecular weight of 433.48 g/mol, XLogP of -0.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 74088781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).