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

C16H31N4O2+ — CID 8767719

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)[NH+](C)CC(=O)NC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-11(2)16(7,10-17)19-14(22)12(3)20(8)9-13(21)18-15(4,5)6/h11-12H,9H2,1-8H3,(H,18,21)(H,19,22)/p+1/t12-,16-/m0/s1
InChIKeyGVIBDJWKEWEJJN-LRDDRELGSA-O
MW311.45 g/mol
LogP-0.14
Rot. Bonds6

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

[2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium (PubChem CID 8767719) has the molecular formula C16H31N4O2+ and a molecular weight of 311.45 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium
PubChem CID8767719
Molecular FormulaC16H31N4O2+
Molecular Weight311.45 g/mol
Exact Mass311.24
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)[NH+](C)CC(=O)NC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-11(2)16(7,10-17)19-14(22)12(3)20(8)9-13(21)18-15(4,5)6/h11-12H,9H2,1-8H3,(H,18,21)(H,19,22)/p+1/t12-,16-/m0/s1
InChIKeyGVIBDJWKEWEJJN-LRDDRELGSA-O
XLogP-0.14
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium (CID 8767719) is [2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium is CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[NH+](C)CC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium?
The InChIKey is GVIBDJWKEWEJJN-LRDDRELGSA-O. The full InChI is InChI=1S/C16H30N4O2/c1-11(2)16(7,10-17)19-14(22)12(3)20(8)9-13(21)18-15(4,5)6/h11-12H,9H2,1-8H3,(H,18,21)(H,19,22)/p+1/t12-,16-/m0/s1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium has a molecular weight of 311.45 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8767719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).