ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate

C26H35NO4 — CID 118952215

IUPACethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)C(CO)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(C)(C)C
InChIInChI=1S/C26H35NO4/c1-5-31-25(30)22(18-28)16-23(27-24(29)17-26(2,3)4)15-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-14,22-23,28H,5,15-18H2,1-4H3,(H,27,29)/t22?,23-/m1/s1
InChIKeyNTSBOOIRVKXEEJ-OZAIVSQSSA-N
MW425.57 g/mol
LogP4.38
Rot. Bonds10

About ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate

ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate (PubChem CID 118952215) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate
PubChem CID118952215
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Nameethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)C(CO)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(C)(C)C
InChIInChI=1S/C26H35NO4/c1-5-31-25(30)22(18-28)16-23(27-24(29)17-26(2,3)4)15-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-14,22-23,28H,5,15-18H2,1-4H3,(H,27,29)/t22?,23-/m1/s1
InChIKeyNTSBOOIRVKXEEJ-OZAIVSQSSA-N
XLogP4.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(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
sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
CID 74088781
ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate
CID 126684518
(2R)-4-[(3-carboxy-3-methylbutanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 126724250
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
(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
N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide
CID 114300429
ethyl (2R,4S)-4-[[(6R)-6-acetyl-8-methyl-4-oxononanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159622415

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate (CID 118952215) is ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate is CCOC(=O)C(CO)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CC(C)(C)C.
What is the InChIKey of ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate?
The InChIKey is NTSBOOIRVKXEEJ-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H35NO4/c1-5-31-25(30)22(18-28)16-23(27-24(29)17-26(2,3)4)15-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-14,22-23,28H,5,15-18H2,1-4H3,(H,27,29)/t22?,23-/m1/s1.
What are the key properties of ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate?
ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate has a molecular weight of 425.57 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 118952215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).