3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid

C13H26N2O3 — CID 113416432

IUPAC3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid
SMILESCCC(CCN)CCC(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-11(7-8-14)5-6-12(16)15-10(3)9(2)13(17)18/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPKWODOPTYGPYKA-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.37
Rot. Bonds9

About 3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid

3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid (PubChem CID 113416432) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid
PubChem CID113416432
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid
SMILESCCC(CCN)CCC(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-11(7-8-14)5-6-12(16)15-10(3)9(2)13(17)18/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPKWODOPTYGPYKA-UHFFFAOYSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid (CID 113416432) is 3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid is CCC(CCN)CCC(=O)NC(C)C(C)C(=O)O.
What is the InChIKey of 3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid?
The InChIKey is PKWODOPTYGPYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-11(7-8-14)5-6-12(16)15-10(3)9(2)13(17)18/h9-11H,4-8,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid?
3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-4-ethylhexanoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 113416432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).