[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium

C11H21N4O2+ — CID 8772067

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
SMILESCNC(=O)C[NH2+]CC(=O)N[C@](C)(C#N)C(C)C
InChIInChI=1S/C11H20N4O2/c1-8(2)11(3,7-12)15-10(17)6-14-5-9(16)13-4/h8,14H,5-6H2,1-4H3,(H,13,16)(H,15,17)/p+1/t11-/m1/s1
InChIKeyUWRHGNVLIZXIIS-LLVKDONJSA-O
MW241.31 g/mol
LogP-1.65
Rot. Bonds6

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium (PubChem CID 8772067) has the molecular formula C11H21N4O2+ and a molecular weight of 241.31 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
PubChem CID8772067
Molecular FormulaC11H21N4O2+
Molecular Weight241.31 g/mol
Exact Mass241.17
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
SMILESCNC(=O)C[NH2+]CC(=O)N[C@](C)(C#N)C(C)C
InChIInChI=1S/C11H20N4O2/c1-8(2)11(3,7-12)15-10(17)6-14-5-9(16)13-4/h8,14H,5-6H2,1-4H3,(H,13,16)(H,15,17)/p+1/t11-/m1/s1
InChIKeyUWRHGNVLIZXIIS-LLVKDONJSA-O
XLogP-1.65
TPSA98.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium (CID 8772067) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium is CNC(=O)C[NH2+]CC(=O)N[C@](C)(C#N)C(C)C.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
The InChIKey is UWRHGNVLIZXIIS-LLVKDONJSA-O. The full InChI is InChI=1S/C11H20N4O2/c1-8(2)11(3,7-12)15-10(17)6-14-5-9(16)13-4/h8,14H,5-6H2,1-4H3,(H,13,16)(H,15,17)/p+1/t11-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium has a molecular weight of 241.31 g/mol, XLogP of -1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8772067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).