methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate

C22H25NO5 — CID 91459684

IUPACmethyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)C(CC(=O)c1ccccc1)Oc1ccccc1)C(C)C
InChIInChI=1S/C22H25NO5/c1-15(2)20(22(26)27-3)23-21(25)19(28-17-12-8-5-9-13-17)14-18(24)16-10-6-4-7-11-16/h4-13,15,19-20H,14H2,1-3H3,(H,23,25)
InChIKeyFJAKEIDJQVPSPP-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.02
Rot. Bonds9

About methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate

methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate (PubChem CID 91459684) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate
PubChem CID91459684
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)C(CC(=O)c1ccccc1)Oc1ccccc1)C(C)C
InChIInChI=1S/C22H25NO5/c1-15(2)20(22(26)27-3)23-21(25)19(28-17-12-8-5-9-13-17)14-18(24)16-10-6-4-7-11-16/h4-13,15,19-20H,14H2,1-3H3,(H,23,25)
InChIKeyFJAKEIDJQVPSPP-UHFFFAOYSA-N
XLogP3.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
CID 122393835
methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate
CID 43623176
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393
methyl 3-methyl-2-[(3-propan-2-yloxybenzoyl)amino]butanoate
CID 62919485
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719
[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11771429
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate (CID 91459684) is methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate is COC(=O)C(NC(=O)C(CC(=O)c1ccccc1)Oc1ccccc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate?
The InChIKey is FJAKEIDJQVPSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15(2)20(22(26)27-3)23-21(25)19(28-17-12-8-5-9-13-17)14-18(24)16-10-6-4-7-11-16/h4-13,15,19-20H,14H2,1-3H3,(H,23,25).
What are the key properties of methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate?
methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate has a molecular weight of 383.44 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate is sourced from PubChem (CID 91459684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).