methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate

C16H24N2O3 — CID 119777925

IUPACmethyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate
SMILESCNCCCC(=O)NC(CCC(=O)OC)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-17-12-6-9-15(19)18-14(10-11-16(20)21-2)13-7-4-3-5-8-13/h3-5,7-8,14,17H,6,9-12H2,1-2H3,(H,18,19)
InChIKeyIWHJDKLFNQYPAM-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.80
Rot. Bonds9

About methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate

methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate (PubChem CID 119777925) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate
PubChem CID119777925
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate
SMILESCNCCCC(=O)NC(CCC(=O)OC)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-17-12-6-9-15(19)18-14(10-11-16(20)21-2)13-7-4-3-5-8-13/h3-5,7-8,14,17H,6,9-12H2,1-2H3,(H,18,19)
InChIKeyIWHJDKLFNQYPAM-UHFFFAOYSA-N
XLogP1.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-aminobutanoylamino)-4-phenylbutanoate
CID 119320311
methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate
CID 154856523
N-(2-hydroxy-1-phenylethyl)-4-(methylamino)butanamide
CID 63183611
N-(1,2-diphenylethyl)-4-(methylamino)butanamide
CID 119689852
4-(methylamino)-N-(2-methylsulfinyl-1-phenylethyl)butanamide
CID 119805754
methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate
CID 120591892
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide
CID 119765071
2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
CID 61157870
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride
CID 119777938
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate?
The IUPAC name of methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate (CID 119777925) is methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate.
What is the SMILES notation for methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate?
The canonical SMILES for methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate is CNCCCC(=O)NC(CCC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate?
The InChIKey is IWHJDKLFNQYPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-17-12-6-9-15(19)18-14(10-11-16(20)21-2)13-7-4-3-5-8-13/h3-5,7-8,14,17H,6,9-12H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate?
methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate has a molecular weight of 292.38 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate is sourced from PubChem (CID 119777925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).