2-[heptanoyl(methyl)amino]-2-methylpropanoic acid

C12H23NO3 — CID 62817407

IUPAC2-[heptanoyl(methyl)amino]-2-methylpropanoic acid
SMILESCCCCCCC(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-6-7-8-9-10(14)13(4)12(2,3)11(15)16/h5-9H2,1-4H3,(H,15,16)
InChIKeyKEZHIEYFNIXEIC-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.28
Rot. Bonds7

About 2-[heptanoyl(methyl)amino]-2-methylpropanoic acid

2-[heptanoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 62817407) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[heptanoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[heptanoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID62817407
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[heptanoyl(methyl)amino]-2-methylpropanoic acid
SMILESCCCCCCC(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-6-7-8-9-10(14)13(4)12(2,3)11(15)16/h5-9H2,1-4H3,(H,15,16)
InChIKeyKEZHIEYFNIXEIC-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

N-methyl-N-(2-methylhexan-2-yl)nonanamide
CID 91092299
2-methyl-2-[methyl-[5-oxo-5-(propylamino)pentanoyl]amino]propanoic acid
CID 119200352
N-decanoyl-N-methyldecanamide
CID 141076390
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591
2-methyl-2-[methyl-[4-(propan-2-ylamino)butanoyl]amino]propanoic acid
CID 62819185
2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid
CID 62817602
N,N-dimethyloctadecanamide;hydrobromide
CID 174406080
N-hydroxy-N-methyloctadecanamide
CID 19818891
N,N-dimethyldodecanamide;hydrochloride
CID 173149987
2-methyl-2-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 62821500
azane;N,N-dimethyltetradecanamide;hydrochloride
CID 174348000
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293

Frequently Asked Questions

What is the IUPAC name of 2-[heptanoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[heptanoyl(methyl)amino]-2-methylpropanoic acid (CID 62817407) is 2-[heptanoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[heptanoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[heptanoyl(methyl)amino]-2-methylpropanoic acid is CCCCCCC(=O)N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[heptanoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is KEZHIEYFNIXEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-6-7-8-9-10(14)13(4)12(2,3)11(15)16/h5-9H2,1-4H3,(H,15,16).
What are the key properties of 2-[heptanoyl(methyl)amino]-2-methylpropanoic acid?
2-[heptanoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[heptanoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62817407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).