4-[heptanoyl(methyl)amino]butanoic acid

C12H23NO3 — CID 43172442

IUPAC4-[heptanoyl(methyl)amino]butanoic acid
SMILESCCCCCCC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-3-4-5-6-8-11(14)13(2)10-7-9-12(15)16/h3-10H2,1-2H3,(H,15,16)
InChIKeyAAMYXNXGVWAXGM-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.28
Rot. Bonds9

About 4-[heptanoyl(methyl)amino]butanoic acid

4-[heptanoyl(methyl)amino]butanoic acid (PubChem CID 43172442) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-[heptanoyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[heptanoyl(methyl)amino]butanoic acid
PubChem CID43172442
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-[heptanoyl(methyl)amino]butanoic acid
SMILESCCCCCCC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-3-4-5-6-8-11(14)13(2)10-7-9-12(15)16/h3-10H2,1-2H3,(H,15,16)
InChIKeyAAMYXNXGVWAXGM-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[methyl(pentyl)amino]-10-oxodecanoic acid
CID 143390074
6-[butyl(methyl)amino]-6-oxohexanoic acid
CID 43447178
CID 88685642
CID 88685642
sodium 3-[methyl(tetradecanoyl)amino]propanoic acid
CID 22614079
N-methyl-N-octylnonanamide
CID 140654825
N-methyl-N-octylheptacosanamide
CID 87394998
4-[6-aminohexanoyl(methyl)amino]butanoic acid
CID 61160590
N-(3-hydroxypropyl)-N-methyldecanamide
CID 59366231
N-(3-aminopropyl)-N-methylheptanamide
CID 115737512
N-(3-aminopropyl)-N-methyldecanamide
CID 65447774
N-(3-aminopropyl)-N-methyloctanamide
CID 43125160
N,N-dimethylmethanamine;octanoic acid
CID 173098896

Frequently Asked Questions

What is the IUPAC name of 4-[heptanoyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[heptanoyl(methyl)amino]butanoic acid (CID 43172442) is 4-[heptanoyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[heptanoyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[heptanoyl(methyl)amino]butanoic acid is CCCCCCC(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[heptanoyl(methyl)amino]butanoic acid?
The InChIKey is AAMYXNXGVWAXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-4-5-6-8-11(14)13(2)10-7-9-12(15)16/h3-10H2,1-2H3,(H,15,16).
What are the key properties of 4-[heptanoyl(methyl)amino]butanoic acid?
4-[heptanoyl(methyl)amino]butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[heptanoyl(methyl)amino]butanoic acid is sourced from PubChem (CID 43172442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).