ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate

C27H29NO3 — CID 141281932

IUPACethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H29NO3/c1-3-31-27(30)20(2)18-25(28-26(29)24-12-8-5-9-13-24)19-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,20,25H,3,18-19H2,1-2H3,(H,28,29)/t20-,25+/m1/s1
InChIKeyHYLYJCJDFXBZJG-NLFFAJNJSA-N
MW415.53 g/mol
LogP5.28
Rot. Bonds9

About ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate

ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 141281932) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
PubChem CID141281932
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Nameethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H29NO3/c1-3-31-27(30)20(2)18-25(28-26(29)24-12-8-5-9-13-24)19-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,20,25H,3,18-19H2,1-2H3,(H,28,29)/t20-,25+/m1/s1
InChIKeyHYLYJCJDFXBZJG-NLFFAJNJSA-N
XLogP5.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-2-methyl-4-[(2-oxo-3H-1,3-oxazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 59608259
ethyl (2R,4S)-4-(4,4-dihydroxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 138720356
ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608212
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
ethyl (2R,4S)-4-[(2-methoxy-1,3-oxazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608133
sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
CID 74088781
ethyl (2R)-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 126724288
ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 57204865
(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)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 135973208

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate (CID 141281932) is ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate?
The InChIKey is HYLYJCJDFXBZJG-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H29NO3/c1-3-31-27(30)20(2)18-25(28-26(29)24-12-8-5-9-13-24)19-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,20,25H,3,18-19H2,1-2H3,(H,28,29)/t20-,25+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate?
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 415.53 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 141281932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).