3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide

C12H25N3O2 — CID 113496988

IUPAC3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide
SMILESCC(C)(C)CC(N)CC(=O)NCCCC(N)=O
InChIInChI=1S/C12H25N3O2/c1-12(2,3)8-9(13)7-11(17)15-6-4-5-10(14)16/h9H,4-8,13H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyGPUPSZFBLPAZQR-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.52
Rot. Bonds7

About 3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide

3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide (PubChem CID 113496988) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide.

Molecular Properties

Compound Name3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide
PubChem CID113496988
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide
SMILESCC(C)(C)CC(N)CC(=O)NCCCC(N)=O
InChIInChI=1S/C12H25N3O2/c1-12(2,3)8-9(13)7-11(17)15-6-4-5-10(14)16/h9H,4-8,13H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyGPUPSZFBLPAZQR-UHFFFAOYSA-N
XLogP0.52
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide
CID 113497132
(2S)-5-amino-2-[(3-amino-5,5-dimethylhexanoyl)amino]-5-oxopentanoic acid
CID 104867283
(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid
CID 107835905
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5,5-dimethylhexanamide
CID 106175130
3-amino-5,5-dimethyl-N-[2-(1-methylpiperidin-4-yl)ethyl]hexanamide
CID 114515744
4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid
CID 113497097
methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate
CID 113497024
3-(aminomethyl)-N-(4-amino-4-oxobutyl)pentanamide
CID 81075818
3-amino-5,5-dimethyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]hexanamide
CID 114183576
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5,5-dimethylhexanamide
CID 106048077
3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid
CID 106239160
4-[(3-amino-3-phenylpropanoyl)amino]butanamide
CID 60865046

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide?
The IUPAC name of 3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide (CID 113496988) is 3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide.
What is the SMILES notation for 3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide?
The canonical SMILES for 3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide is CC(C)(C)CC(N)CC(=O)NCCCC(N)=O.
What is the InChIKey of 3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide?
The InChIKey is GPUPSZFBLPAZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-12(2,3)8-9(13)7-11(17)15-6-4-5-10(14)16/h9H,4-8,13H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of 3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide?
3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide has a molecular weight of 243.35 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide is sourced from PubChem (CID 113496988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).