ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate

C26H27NO6 — CID 59608212

IUPACethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(=O)c(O)co1
InChIInChI=1S/C26H27NO6/c1-3-32-26(31)17(2)13-21(27-25(30)24-15-22(28)23(29)16-33-24)14-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,15-17,21,29H,3,13-14H2,1-2H3,(H,27,30)/t17-,21+/m1/s1
InChIKeyFIBQGVYCJNUCLQ-UTKZUKDTSA-N
MW449.50 g/mol
LogP3.94
Rot. Bonds9

About ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate

ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 59608212) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
PubChem CID59608212
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Nameethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(=O)c(O)co1
InChIInChI=1S/C26H27NO6/c1-3-32-26(31)17(2)13-21(27-25(30)24-15-22(28)23(29)16-33-24)14-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,15-17,21,29H,3,13-14H2,1-2H3,(H,27,30)/t17-,21+/m1/s1
InChIKeyFIBQGVYCJNUCLQ-UTKZUKDTSA-N
XLogP3.94
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
ethyl (2R,4S)-2-methyl-4-[(2-oxo-3H-1,3-oxazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 59608259
ethyl (2R,4S)-4-[(2-methoxy-1,3-oxazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608133
ethyl (2R)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 126724288
ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 135973208
ethyl (2R)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 137067586
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
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-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608216
methyl 6-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-methoxypyrimidine-4-carboxylate
CID 68775909

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate (CID 59608212) is ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(=O)c(O)co1.
What is the InChIKey of ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The InChIKey is FIBQGVYCJNUCLQ-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H27NO6/c1-3-32-26(31)17(2)13-21(27-25(30)24-15-22(28)23(29)16-33-24)14-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,15-17,21,29H,3,13-14H2,1-2H3,(H,27,30)/t17-,21+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 449.50 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 59608212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).