2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid

C18H27NO5 — CID 119253559

IUPAC2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
SMILESCOc1ccc(OC)c(CCC(=O)NCC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C18H27NO5/c1-12(2)9-14(18(21)22)11-19-17(20)8-5-13-10-15(23-3)6-7-16(13)24-4/h6-7,10,12,14H,5,8-9,11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyONICVNFHJNAEKZ-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.50
Rot. Bonds10

About 2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid

2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid (PubChem CID 119253559) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
PubChem CID119253559
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
SMILESCOc1ccc(OC)c(CCC(=O)NCC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C18H27NO5/c1-12(2)9-14(18(21)22)11-19-17(20)8-5-13-10-15(23-3)6-7-16(13)24-4/h6-7,10,12,14H,5,8-9,11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyONICVNFHJNAEKZ-UHFFFAOYSA-N
XLogP2.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid
CID 119233953
3-(2,5-dimethoxyphenyl)-N-(2-hydroxypropyl)propanamide
CID 78855932
2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253241
3-(2,5-dimethoxyphenyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120650953
N-(2-acetamidoethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 38004607
N-(2-aminoethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 94690716
3-(2,5-dimethoxyphenyl)-N-(3-methylbutan-2-yl)propanamide
CID 43048906
3-(2,5-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 38501975
N-(2-amino-2-ethylbutyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 119639750
2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid
CID 119252697
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]propanamide;hydrochloride
CID 119279764

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid (CID 119253559) is 2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid is COc1ccc(OC)c(CCC(=O)NCC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is ONICVNFHJNAEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-12(2)9-14(18(21)22)11-19-17(20)8-5-13-10-15(23-3)6-7-16(13)24-4/h6-7,10,12,14H,5,8-9,11H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid?
2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 337.42 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119253559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).