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

C22H28N2O4 — CID 119245517

IUPAC2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C22H28N2O4/c1-14(24-21(28)22(2,3)4)19(25)23-13-17(20(26)27)12-16-10-7-9-15-8-5-6-11-18(15)16/h5-11,14,17H,12-13H2,1-4H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyALTZEDNXGLQOKI-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.75
Rot. Bonds7

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

2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid (PubChem CID 119245517) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
PubChem CID119245517
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C22H28N2O4/c1-14(24-21(28)22(2,3)4)19(25)23-13-17(20(26)27)12-16-10-7-9-15-8-5-6-11-18(15)16/h5-11,14,17H,12-13H2,1-4H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyALTZEDNXGLQOKI-UHFFFAOYSA-N
XLogP2.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
CID 119233396
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 54209319
2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 23212908
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
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
(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-[[(1,4-dimethylpyrazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 167979022

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid (CID 119245517) is 2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid is CC(NC(=O)C(C)(C)C)C(=O)NCC(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is ALTZEDNXGLQOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14(24-21(28)22(2,3)4)19(25)23-13-17(20(26)27)12-16-10-7-9-15-8-5-6-11-18(15)16/h5-11,14,17H,12-13H2,1-4H3,(H,23,25)(H,24,28)(H,26,27).
What are the key properties of 2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid?
2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 384.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 119245517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).