4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid

C13H26N2O3 — CID 113497097

IUPAC4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CC(N)CC(C)(C)C)CC(=O)O
InChIInChI=1S/C13H26N2O3/c1-9(5-12(17)18)8-15-11(16)6-10(14)7-13(2,3)4/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyOLKFTGRDQAKUTE-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.37
Rot. Bonds7

About 4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid

4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid (PubChem CID 113497097) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid
PubChem CID113497097
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CC(N)CC(C)(C)C)CC(=O)O
InChIInChI=1S/C13H26N2O3/c1-9(5-12(17)18)8-15-11(16)6-10(14)7-13(2,3)4/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyOLKFTGRDQAKUTE-UHFFFAOYSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid
CID 107835905
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate
CID 113497024
3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide
CID 113496988
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
3-methyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62963901
4-[3-(ethylamino)butanoylamino]-3-methylbutanoic acid
CID 81073006
[(2R)-2-amino-4,4-dimethylpentyl]carbamic acid
CID 87077916
3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 81072242
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide
CID 113497132

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid (CID 113497097) is 4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid is CC(CNC(=O)CC(N)CC(C)(C)C)CC(=O)O.
What is the InChIKey of 4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid?
The InChIKey is OLKFTGRDQAKUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(5-12(17)18)8-15-11(16)6-10(14)7-13(2,3)4/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid?
4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 113497097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).