[(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium

C22H30N3O2+ — CID 2117468

IUPAC[(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium
SMILESCC(C)[C@@H](NC(=O)c1ccccc1)C(=O)NC[C@H](c1ccccc1)[NH+](C)C
InChIInChI=1S/C22H29N3O2/c1-16(2)20(24-21(26)18-13-9-6-10-14-18)22(27)23-15-19(25(3)4)17-11-7-5-8-12-17/h5-14,16,19-20H,15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t19-,20-/m1/s1
InChIKeyGMHIXVKGQDMTQO-WOJBJXKFSA-O
MW368.50 g/mol
LogP1.44
Rot. Bonds8

About [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium

[(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium (PubChem CID 2117468) has the molecular formula C22H30N3O2+ and a molecular weight of 368.50 g/mol. Its IUPAC name is [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium
PubChem CID2117468
Molecular FormulaC22H30N3O2+
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name[(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium
SMILESCC(C)[C@@H](NC(=O)c1ccccc1)C(=O)NC[C@H](c1ccccc1)[NH+](C)C
InChIInChI=1S/C22H29N3O2/c1-16(2)20(24-21(26)18-13-9-6-10-14-18)22(27)23-15-19(25(3)4)17-11-7-5-8-12-17/h5-14,16,19-20H,15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t19-,20-/m1/s1
InChIKeyGMHIXVKGQDMTQO-WOJBJXKFSA-O
XLogP1.44
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium with MolForge

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Related Compounds

N-[(2R)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9110395
N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119529498
N-[1-(1-hydroxypentan-3-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 109479000
N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119528058
dimethyl-[(1R)-1-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]azanium
CID 2408731
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967
3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid
CID 119255010
N-[(2S,3S)-1-[[2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55936274
[(1R)-2-[(3,5-difluorobenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 7897281
2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 54198703
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 119237337

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium (CID 2117468) is [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium is CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)NC[C@H](c1ccccc1)[NH+](C)C.
What is the InChIKey of [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium?
The InChIKey is GMHIXVKGQDMTQO-WOJBJXKFSA-O. The full InChI is InChI=1S/C22H29N3O2/c1-16(2)20(24-21(26)18-13-9-6-10-14-18)22(27)23-15-19(25(3)4)17-11-7-5-8-12-17/h5-14,16,19-20H,15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t19-,20-/m1/s1.
What are the key properties of [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium?
[(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium has a molecular weight of 368.50 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 2117468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).