methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate

C17H23NO4 — CID 51072605

IUPACmethyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-12(2)11-14(17(21)22-3)18-16(20)10-9-15(19)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,20)
InChIKeyLOUYLAGDLYSFAC-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.35
Rot. Bonds8

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

methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate (PubChem CID 51072605) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
PubChem CID51072605
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-12(2)11-14(17(21)22-3)18-16(20)10-9-15(19)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,20)
InChIKeyLOUYLAGDLYSFAC-UHFFFAOYSA-N
XLogP2.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
methyl (2R)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
CID 7315878
methyl (2S)-4-methyl-2-[[4-oxo-4-(N-phenylanilino)butanoyl]amino]pentanoate
CID 7315877
methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate
CID 90879083
methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 123478644
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
CID 120609137
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate (CID 51072605) is methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate?
The InChIKey is LOUYLAGDLYSFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(2)11-14(17(21)22-3)18-16(20)10-9-15(19)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,20).
What are the key properties of methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate?
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate has a molecular weight of 305.37 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate is sourced from PubChem (CID 51072605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).