2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid

C14H26N2O4 — CID 62817602

IUPAC2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCCNC(=O)C(C)(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-13(2,3)11(18)15-9-7-8-10(17)16(6)14(4,5)12(19)20/h7-9H2,1-6H3,(H,15,18)(H,19,20)
InChIKeyDSTVCYHOBRIAIE-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.25
Rot. Bonds6

About 2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid

2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62817602) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid
PubChem CID62817602
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCCNC(=O)C(C)(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-13(2,3)11(18)15-9-7-8-10(17)16(6)14(4,5)12(19)20/h7-9H2,1-6H3,(H,15,18)(H,19,20)
InChIKeyDSTVCYHOBRIAIE-UHFFFAOYSA-N
XLogP1.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid (CID 62817602) is 2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)CCCNC(=O)C(C)(C)C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is DSTVCYHOBRIAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-13(2,3)11(18)15-9-7-8-10(17)16(6)14(4,5)12(19)20/h7-9H2,1-6H3,(H,15,18)(H,19,20).
What are the key properties of 2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid?
2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropanoylamino)butanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).