[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium

C18H28N3O+ — CID 9132199

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)N[C@@](C)(C#N)C(C)C)c1ccccc1
InChIInChI=1S/C18H27N3O/c1-13(2)17(15-9-7-6-8-10-15)20-11-16(22)21-18(5,12-19)14(3)4/h6-10,13-14,17,20H,11H2,1-5H3,(H,21,22)/p+1/t17-,18+/m1/s1
InChIKeyHCGDKSXAOMAXKF-MSOLQXFVSA-O
MW302.44 g/mol
LogP2.00
Rot. Bonds7

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium (PubChem CID 9132199) has the molecular formula C18H28N3O+ and a molecular weight of 302.44 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
PubChem CID9132199
Molecular FormulaC18H28N3O+
Molecular Weight302.44 g/mol
Exact Mass302.22
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)N[C@@](C)(C#N)C(C)C)c1ccccc1
InChIInChI=1S/C18H27N3O/c1-13(2)17(15-9-7-6-8-10-15)20-11-16(22)21-18(5,12-19)14(3)4/h6-10,13-14,17,20H,11H2,1-5H3,(H,21,22)/p+1/t17-,18+/m1/s1
InChIKeyHCGDKSXAOMAXKF-MSOLQXFVSA-O
XLogP2.00
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium with MolForge

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132137
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132135
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium
CID 9119294
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9131705
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
N-(2-cyano-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 78547582
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772069
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772067
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8720072
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[(R)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8755250
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133831
N-[(2S)-2-cyano-3-methylbutan-2-yl]benzamide
CID 23582927

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium (CID 9132199) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium is CC(C)[C@@H]([NH2+]CC(=O)N[C@@](C)(C#N)C(C)C)c1ccccc1.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
The InChIKey is HCGDKSXAOMAXKF-MSOLQXFVSA-O. The full InChI is InChI=1S/C18H27N3O/c1-13(2)17(15-9-7-6-8-10-15)20-11-16(22)21-18(5,12-19)14(3)4/h6-10,13-14,17,20H,11H2,1-5H3,(H,21,22)/p+1/t17-,18+/m1/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium has a molecular weight of 302.44 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium is sourced from PubChem (CID 9132199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).