methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate

C19H29NO3 — CID 112533178

IUPACmethyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate
SMILESCCC(CC(=O)OC)NC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29NO3/c1-6-16(13-18(22)23-5)20-17(21)12-9-14-7-10-15(11-8-14)19(2,3)4/h7-8,10-11,16H,6,9,12-13H2,1-5H3,(H,20,21)
InChIKeyPHCLXEXCBAFMKQ-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.37
Rot. Bonds7

About methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate

methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate (PubChem CID 112533178) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate
PubChem CID112533178
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Namemethyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate
SMILESCCC(CC(=O)OC)NC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29NO3/c1-6-16(13-18(22)23-5)20-17(21)12-9-14-7-10-15(11-8-14)19(2,3)4/h7-8,10-11,16H,6,9,12-13H2,1-5H3,(H,20,21)
InChIKeyPHCLXEXCBAFMKQ-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3-(4-methylphenyl)propanoylamino]pentanoate
CID 110476824
methyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]pentanoate
CID 110476823
methyl 3-[3-(2-methoxyphenyl)propanoylamino]pentanoate
CID 112533174
3-(4-chlorophenyl)-N-pentan-3-ylpropanamide
CID 94500233
3-(4-tert-butylphenyl)-N-[(1R)-1-phenylpropyl]propanamide
CID 99951707
3-(4-tert-butylphenyl)-N-[1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 132657824
N-[(2S)-1-hydroxybutan-2-yl]-3-(4-methoxyphenyl)propanamide
CID 93032401
N-(1-hydroxypentan-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 109479313
3-(4-ethylphenyl)-N-[(2R)-1-hydroxybutan-2-yl]propanamide
CID 103920079
3-(4-tert-butylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301786
3-(4-tert-butylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 38016056
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]pentanoate
CID 112533158

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate?
The IUPAC name of methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate (CID 112533178) is methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate.
What is the SMILES notation for methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate?
The canonical SMILES for methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate is CCC(CC(=O)OC)NC(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate?
The InChIKey is PHCLXEXCBAFMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-6-16(13-18(22)23-5)20-17(21)12-9-14-7-10-15(11-8-14)19(2,3)4/h7-8,10-11,16H,6,9,12-13H2,1-5H3,(H,20,21).
What are the key properties of methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate?
methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate has a molecular weight of 319.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-tert-butylphenyl)propanoylamino]pentanoate is sourced from PubChem (CID 112533178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).