3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid

C13H25NO4 — CID 82323893

IUPAC3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCCC(CC)C(=O)N(CC(C)O)CC(C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-5-11(6-2)12(16)14(8-10(4)15)7-9(3)13(17)18/h9-11,15H,5-8H2,1-4H3,(H,17,18)
InChIKeyJDVNMVQGLPNFAJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.35
Rot. Bonds8

About 3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid

3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82323893) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid
PubChem CID82323893
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCCC(CC)C(=O)N(CC(C)O)CC(C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-5-11(6-2)12(16)14(8-10(4)15)7-9(3)13(17)18/h9-11,15H,5-8H2,1-4H3,(H,17,18)
InChIKeyJDVNMVQGLPNFAJ-UHFFFAOYSA-N
XLogP1.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid
CID 82323896
3-[3-carboxypropyl(2-ethylbutanoyl)amino]-2-methylpropanoic acid
CID 82323914
2-[2-carboxypropyl(2-ethylbutanoyl)amino]butanoic acid
CID 82323920
3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid
CID 55007969
3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
CID 62853736
3-[cyclohexyl(2-ethylbutanoyl)amino]-2-methylpropanoic acid
CID 82323902
3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82324892
3-[tert-butyl(methyl)amino]-2-methylpropanoic acid
CID 82111352
3-[[(2R)-2-amino-3-methylbutanoyl]-ethylamino]-2-methylpropanoic acid
CID 79012580
3-[butan-2-yl(2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 82323658
2-methyl-3-[2-methylpropyl(propanoyl)amino]propanoic acid
CID 82323302
N,N-diethyl-2-[[methyl(propan-2-yl)amino]methyl]butanamide
CID 153397334

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid (CID 82323893) is 3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid is CCC(CC)C(=O)N(CC(C)O)CC(C)C(=O)O.
What is the InChIKey of 3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is JDVNMVQGLPNFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-11(6-2)12(16)14(8-10(4)15)7-9(3)13(17)18/h9-11,15H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid?
3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82323893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).