2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid

C17H25NO4 — CID 119253241

IUPAC2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
SMILESCOc1ccc(CCC(=O)NCC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-12(2)10-14(17(20)21)11-18-16(19)9-6-13-4-7-15(22-3)8-5-13/h4-5,7-8,12,14H,6,9-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyMDOKLUITXYYXBC-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.49
Rot. Bonds9

About 2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid

2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid (PubChem CID 119253241) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
PubChem CID119253241
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
SMILESCOc1ccc(CCC(=O)NCC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-12(2)10-14(17(20)21)11-18-16(19)9-6-13-4-7-15(22-3)8-5-13/h4-5,7-8,12,14H,6,9-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyMDOKLUITXYYXBC-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-4-methylpentyl)-3-(4-methoxyphenyl)propanamide
CID 103770855
N-(2-chloro-4-methylpentyl)-3-(4-methoxyphenyl)propanamide
CID 107157225
2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253559
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propyl]propanamide
CID 40592074
2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid
CID 119252864
N-(4-hydroxy-2-methylbutyl)-3-(4-methoxyphenyl)propanamide
CID 66106188
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid
CID 104682662
4-methoxy-N-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]benzamide
CID 17359995
N-[2-(2-hydroxyethyl)pentyl]-3-(4-methoxyphenyl)propanamide
CID 103722806
N-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(4-methoxyphenyl)propanamide
CID 95967214
3-(4-methoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 52573357

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid (CID 119253241) is 2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid is COc1ccc(CCC(=O)NCC(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is MDOKLUITXYYXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(2)10-14(17(20)21)11-18-16(19)9-6-13-4-7-15(22-3)8-5-13/h4-5,7-8,12,14H,6,9-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid?
2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119253241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).