2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid

C19H23NO3 — CID 119245641

IUPAC2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)CC(=O)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C19H23NO3/c1-13(2)10-18(21)20-12-16(19(22)23)11-15-8-5-7-14-6-3-4-9-17(14)15/h3-9,13,16H,10-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyAADMYADGSKSEKJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.25
Rot. Bonds7

About 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid

2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid (PubChem CID 119245641) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
PubChem CID119245641
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)CC(=O)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C19H23NO3/c1-13(2)10-18(21)20-12-16(19(22)23)11-15-8-5-7-14-6-3-4-9-17(14)15/h3-9,13,16H,10-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyAADMYADGSKSEKJ-UHFFFAOYSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245533
2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245517
2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245564
2-[[(5-methyloxolane-2-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 120527172
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245542
2-(naphthalen-1-ylmethyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119245539
2-[[(1,4-dimethylpyrazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 167979022
3-methyl-4-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 81063161
3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459433

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid (CID 119245641) is 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid is CC(C)CC(=O)NCC(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is AADMYADGSKSEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-13(2)10-18(21)20-12-16(19(22)23)11-15-8-5-7-14-6-3-4-9-17(14)15/h3-9,13,16H,10-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 119245641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).