7-(2-methylbutanoylamino)heptanoic acid

C12H23NO3 — CID 24690343

IUPAC7-(2-methylbutanoylamino)heptanoic acid
SMILESCCC(C)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-3-10(2)12(16)13-9-7-5-4-6-8-11(14)15/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyTVUAIWHFQCQAAG-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds9

About 7-(2-methylbutanoylamino)heptanoic acid

7-(2-methylbutanoylamino)heptanoic acid (PubChem CID 24690343) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 7-(2-methylbutanoylamino)heptanoic acid.

Molecular Properties

Compound Name7-(2-methylbutanoylamino)heptanoic acid
PubChem CID24690343
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name7-(2-methylbutanoylamino)heptanoic acid
SMILESCCC(C)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H23NO3/c1-3-10(2)12(16)13-9-7-5-4-6-8-11(14)15/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyTVUAIWHFQCQAAG-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(2-methylbutanoylamino)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
6-(2,3-dimethylpentanoylamino)hexanoic acid
CID 120522549
7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid
CID 80543842
7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
CID 61172355
2-methyl-N-[6-(methylamino)hexyl]butanamide;molecular hydrogen
CID 166111944
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
CID 170598258
N-(6-chlorohexyl)-2-methylbutanamide
CID 107846649
N-(5-chloropentyl)-2-methylbutanamide
CID 107321428
7-(2-propylpentanoylamino)heptanoic acid
CID 82985548
8-methyl-7-oxodecanoic acid
CID 121216549
N-(6-formamidohexyl)-2-methylbutanamide
CID 143259123

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylbutanoylamino)heptanoic acid?
The IUPAC name of 7-(2-methylbutanoylamino)heptanoic acid (CID 24690343) is 7-(2-methylbutanoylamino)heptanoic acid.
What is the SMILES notation for 7-(2-methylbutanoylamino)heptanoic acid?
The canonical SMILES for 7-(2-methylbutanoylamino)heptanoic acid is CCC(C)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-(2-methylbutanoylamino)heptanoic acid?
The InChIKey is TVUAIWHFQCQAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-10(2)12(16)13-9-7-5-4-6-8-11(14)15/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 7-(2-methylbutanoylamino)heptanoic acid?
7-(2-methylbutanoylamino)heptanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylbutanoylamino)heptanoic acid is sourced from PubChem (CID 24690343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).