2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid

C18H26N2O4 — CID 119233396

IUPAC2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O4/c1-12(20-17(24)18(2,3)4)15(21)19-11-14(16(22)23)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyVZYUSWDFNVYEOT-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.60
Rot. Bonds7

About 2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid

2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid (PubChem CID 119233396) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
PubChem CID119233396
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O4/c1-12(20-17(24)18(2,3)4)15(21)19-11-14(16(22)23)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyVZYUSWDFNVYEOT-UHFFFAOYSA-N
XLogP1.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245517
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 54209319
2-benzyl-3-[2-(furan-3-carbonylamino)propanoylamino]propanoic acid
CID 119233505
(2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid
CID 97070336
benzyl 2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetate
CID 30396801
2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid
CID 120525195
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768
(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 97234377
2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119234004
2,2-dimethyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51374320
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid?
The IUPAC name of 2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid (CID 119233396) is 2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid is CC(NC(=O)C(C)(C)C)C(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid?
The InChIKey is VZYUSWDFNVYEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(20-17(24)18(2,3)4)15(21)19-11-14(16(22)23)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid?
2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 119233396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).