2-(dodecanoylamino)-3-methylbutanoic acid

C17H33NO3 — CID 13313084

IUPAC2-(dodecanoylamino)-3-methylbutanoic acid
SMILESCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-12-13-15(19)18-16(14(2)3)17(20)21/h14,16H,4-13H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyWQHXCNGQDLRDMP-UHFFFAOYSA-N
MW299.45 g/mol
LogP4.13
Rot. Bonds13

About 2-(dodecanoylamino)-3-methylbutanoic acid

2-(dodecanoylamino)-3-methylbutanoic acid (PubChem CID 13313084) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is 2-(dodecanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(dodecanoylamino)-3-methylbutanoic acid
PubChem CID13313084
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Name2-(dodecanoylamino)-3-methylbutanoic acid
SMILESCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-12-13-15(19)18-16(14(2)3)17(20)21/h14,16H,4-13H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyWQHXCNGQDLRDMP-UHFFFAOYSA-N
XLogP4.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(dodecanoylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(dodecanoylamino)-3-methylbutanoic acid (CID 13313084) is 2-(dodecanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(dodecanoylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(dodecanoylamino)-3-methylbutanoic acid is CCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-(dodecanoylamino)-3-methylbutanoic acid?
The InChIKey is WQHXCNGQDLRDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-12-13-15(19)18-16(14(2)3)17(20)21/h14,16H,4-13H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-(dodecanoylamino)-3-methylbutanoic acid?
2-(dodecanoylamino)-3-methylbutanoic acid has a molecular weight of 299.45 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 13313084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).