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

C13H25NO3 — CID 119172664

IUPAC4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid
SMILESCC(C)CC(C)CC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H25NO3/c1-10(2)8-11(3)9-12(15)14(4)7-5-6-13(16)17/h10-11H,5-9H2,1-4H3,(H,16,17)
InChIKeyNCQFEPARYYYNGW-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds8

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

4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid (PubChem CID 119172664) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid
PubChem CID119172664
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid
SMILESCC(C)CC(C)CC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H25NO3/c1-10(2)8-11(3)9-12(15)14(4)7-5-6-13(16)17/h10-11H,5-9H2,1-4H3,(H,16,17)
InChIKeyNCQFEPARYYYNGW-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-ethylpentanoyl(methyl)amino]butanoic acid
CID 119347002
4-[3-cyclohexylbutanoyl(methyl)amino]butanoic acid
CID 119172655
4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid
CID 43360119
4-[methyl(2-methylpropylcarbamoyl)amino]butanoic acid
CID 43151937
4-[heptanoyl(methyl)amino]butanoic acid
CID 43172442
6-[butyl(methyl)amino]-6-oxohexanoic acid
CID 43447178
2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid
CID 115165193
4-[6-aminohexanoyl(methyl)amino]butanoic acid
CID 61160590
3-[methyl(3,4,4-trimethylpentanoyl)amino]propanoic acid
CID 63833569
4-[2-methoxypropanoyl(methyl)amino]butanoic acid
CID 115729894
N-(3-amino-2,2-dimethylpropyl)-N,3,5-trimethylhexanamide;hydrochloride
CID 119655813
4-[hydroxy(methyl)amino]butanoic acid
CID 130868262

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid (CID 119172664) is 4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid is CC(C)CC(C)CC(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid?
The InChIKey is NCQFEPARYYYNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(2)8-11(3)9-12(15)14(4)7-5-6-13(16)17/h10-11H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid?
4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid is sourced from PubChem (CID 119172664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).