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

C16H21NO4 — CID 86978264

IUPACmethyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)CCC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO4/c1-11(2)15(16(20)21-3)17-14(19)10-9-13(18)12-7-5-4-6-8-12/h4-8,11,15H,9-10H2,1-3H3,(H,17,19)
InChIKeyWKGVNMHGGHXIDH-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.96
Rot. Bonds7

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

methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate (PubChem CID 86978264) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
PubChem CID86978264
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)CCC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO4/c1-11(2)15(16(20)21-3)17-14(19)10-9-13(18)12-7-5-4-6-8-12/h4-8,11,15H,9-10H2,1-3H3,(H,17,19)
InChIKeyWKGVNMHGGHXIDH-UHFFFAOYSA-N
XLogP1.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 63324348
methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate
CID 86977893
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
methyl 3-methyl-2-[(4-oxo-2-phenoxy-4-phenylbutanoyl)amino]butanoate
CID 91459684
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate (CID 86978264) is methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate is COC(=O)C(NC(=O)CCC(=O)c1ccccc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate?
The InChIKey is WKGVNMHGGHXIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)15(16(20)21-3)17-14(19)10-9-13(18)12-7-5-4-6-8-12/h4-8,11,15H,9-10H2,1-3H3,(H,17,19).
What are the key properties of methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate?
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate has a molecular weight of 291.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate is sourced from PubChem (CID 86978264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).