ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate

C25H28N2O4S — CID 59608216

IUPACethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cnc(OC)s1
InChIInChI=1S/C25H28N2O4S/c1-4-31-24(29)17(2)14-21(27-23(28)22-16-26-25(30-3)32-22)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,27,28)/t17-,21+/m1/s1
InChIKeyDFWISQCKSCNDMD-UTKZUKDTSA-N
MW452.58 g/mol
LogP4.75
Rot. Bonds10

About ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate

ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 59608216) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
PubChem CID59608216
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Nameethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cnc(OC)s1
InChIInChI=1S/C25H28N2O4S/c1-4-31-24(29)17(2)14-21(27-23(28)22-16-26-25(30-3)32-22)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,27,28)/t17-,21+/m1/s1
InChIKeyDFWISQCKSCNDMD-UTKZUKDTSA-N
XLogP4.75
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 158560882
ethyl (2R,4S)-4-[(2-methoxy-1,3-oxazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608133
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
methyl 6-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-methoxypyrimidine-4-carboxylate
CID 68775909
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)-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)-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
ethyl (2R,4S)-4-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608212

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate (CID 59608216) is ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cnc(OC)s1.
What is the InChIKey of ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
The InChIKey is DFWISQCKSCNDMD-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-4-31-24(29)17(2)14-21(27-23(28)22-16-26-25(30-3)32-22)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,27,28)/t17-,21+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate?
ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 452.58 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 59608216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).