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

C20H25NO3 — CID 119245534

IUPAC2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCCC(C)(C)C(=O)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C20H25NO3/c1-4-20(2,3)19(24)21-13-16(18(22)23)12-15-10-7-9-14-8-5-6-11-17(14)15/h5-11,16H,4,12-13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyMWXPXNOXLXSIDJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.64
Rot. Bonds7

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

2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid (PubChem CID 119245534) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
PubChem CID119245534
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCCC(C)(C)C(=O)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C20H25NO3/c1-4-20(2,3)19(24)21-13-16(18(22)23)12-15-10-7-9-14-8-5-6-11-17(14)15/h5-11,16H,4,12-13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyMWXPXNOXLXSIDJ-UHFFFAOYSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245517
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 23212908
2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245564
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
2-[[(1,4-dimethylpyrazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 167979022
2-[[(5-methyloxolane-2-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 120527172
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245542
2-(aminomethyl)-N-ethyl-3-naphthalen-1-ylpropanamide
CID 62097513
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid
CID 70357471

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid (CID 119245534) is 2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid is CCC(C)(C)C(=O)NCC(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is MWXPXNOXLXSIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-20(2,3)19(24)21-13-16(18(22)23)12-15-10-7-9-14-8-5-6-11-17(14)15/h5-11,16H,4,12-13H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 119245534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).