2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid

C17H25NO3 — CID 65219639

IUPAC2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CCc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C17H25NO3/c1-3-5-15(17(20)21)12-18-16(19)11-10-14-8-6-13(4-2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPLHNQEMYSHGACR-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.80
Rot. Bonds9

About 2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid

2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid (PubChem CID 65219639) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid
PubChem CID65219639
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CCc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C17H25NO3/c1-3-5-15(17(20)21)12-18-16(19)11-10-14-8-6-13(4-2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPLHNQEMYSHGACR-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid
CID 115341508
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]pentanoic acid
CID 65218537
methyl 3-[3-(4-ethylphenyl)propanoylamino]-2-hydroxypropanoate
CID 103879309
2-[(heptanoylamino)methyl]pentanoic acid
CID 65218946
N-[2-(2-hydroxyethyl)pentyl]-3-phenylpropanamide
CID 103722786
2-[[(2-methoxyacetyl)amino]methyl]pentanoic acid
CID 65218680
2-[[3-(4-methylphenoxy)propanoylamino]methyl]pentanoic acid
CID 65223505
2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253241
2-[[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]methyl]pentanoic acid
CID 65219085
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
3-(4-ethylphenyl)-N-(2-hydroxy-2-pyridin-4-ylethyl)propanamide
CID 71911698
3-(4-ethylphenyl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]propanamide
CID 110888819

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid (CID 65219639) is 2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid is CCCC(CNC(=O)CCc1ccc(CC)cc1)C(=O)O.
What is the InChIKey of 2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid?
The InChIKey is PLHNQEMYSHGACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-5-15(17(20)21)12-18-16(19)11-10-14-8-6-13(4-2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid?
2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethylphenyl)propanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 65219639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).