(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide

C14H26N4O2 — CID 82962152

IUPAC(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H26N4O2/c1-9(2)13(15)14(20)16-7-12(19)17-11-8-18-5-3-10(11)4-6-18/h9-11,13H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)/t11?,13-/m0/s1
InChIKeyZZLYDYCLFQKVLX-YUZLPWPTSA-N
MW282.39 g/mol
LogP-0.70
Rot. Bonds5

About (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 82962152) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide
PubChem CID82962152
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H26N4O2/c1-9(2)13(15)14(20)16-7-12(19)17-11-8-18-5-3-10(11)4-6-18/h9-11,13H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)/t11?,13-/m0/s1
InChIKeyZZLYDYCLFQKVLX-YUZLPWPTSA-N
XLogP-0.70
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide
CID 61173160
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(cyclopropylamino)acetamide
CID 60687389
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)propanamide
CID 16794770
(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide
CID 82963322
4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]oxolane-3-carboxylic acid
CID 82961331
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094
(2S)-2-amino-3-methyl-N-[2-oxo-2-(thiolan-3-ylamino)ethyl]butanamide
CID 113345692
(2S)-2-amino-N-[2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 104940473
(2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82964536
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925170
(2S)-2-amino-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82961583
N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 91948762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide (CID 82962152) is (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)NC1CN2CCC1CC2.
What is the InChIKey of (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is ZZLYDYCLFQKVLX-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-9(2)13(15)14(20)16-7-12(19)17-11-8-18-5-3-10(11)4-6-18/h9-11,13H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)/t11?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 282.39 g/mol, XLogP of -0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82962152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).