[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium

C16H31N4O2+ — CID 9207730

IUPAC[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)C[NH+](C)[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C
InChIInChI=1S/C16H30N4O2/c1-8-20(9-2)14(21)10-19(7)13(5)15(22)18-16(6,11-17)12(3)4/h12-13H,8-10H2,1-7H3,(H,18,22)/p+1/t13-,16-/m0/s1
InChIKeyKCOWLJLRKOYMDW-BBRMVZONSA-O
MW311.45 g/mol
LogP-0.19
Rot. Bonds8

About [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium

[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium (PubChem CID 9207730) has the molecular formula C16H31N4O2+ and a molecular weight of 311.45 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
PubChem CID9207730
Molecular FormulaC16H31N4O2+
Molecular Weight311.45 g/mol
Exact Mass311.24
IUPAC Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)C[NH+](C)[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C
InChIInChI=1S/C16H30N4O2/c1-8-20(9-2)14(21)10-19(7)13(5)15(22)18-16(6,11-17)12(3)4/h12-13H,8-10H2,1-7H3,(H,18,22)/p+1/t13-,16-/m0/s1
InChIKeyKCOWLJLRKOYMDW-BBRMVZONSA-O
XLogP-0.19
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

N-(2-cyano-3-methylbutan-2-yl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]acetamide
CID 47025434
N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide
CID 51099951
2-(methylamino)-N-[1-[methyl-[1-[[1-[methyl-[1-(3-methylbutan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 54397390
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-cyanobutyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 58024173
(2S)-2-[[(2S)-2-[[(2S)-4-cyano-2-(methylamino)butyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 89127669
2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile
CID 143299667
3,6,9,12-Tetramethyl-1-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 167054675
2-amino-2-methyl-N-[2-[methyl-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]amino]ethyl]propanamide
CID 170290526
2-[bis[2-(tert-butylamino)-2-oxoethyl]amino]-N-(3-methylbutan-2-yl)acetamide
CID 174346816
2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 8160353
2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 8160354
2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 8160356

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium (CID 9207730) is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium is CCN(CC)C(=O)C[NH+](C)[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C.
What is the InChIKey of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium?
The InChIKey is KCOWLJLRKOYMDW-BBRMVZONSA-O. The full InChI is InChI=1S/C16H30N4O2/c1-8-20(9-2)14(21)10-19(7)13(5)15(22)18-16(6,11-17)12(3)4/h12-13H,8-10H2,1-7H3,(H,18,22)/p+1/t13-,16-/m0/s1.
What are the key properties of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium?
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium has a molecular weight of 311.45 g/mol, XLogP of -0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-[2-(diethylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9207730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).