2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide

C19H38N2O4 — CID 157432754

IUPAC2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide
SMILESCCC(CC)C(=O)NCNC(=O)C(CC)CC.CCC(CC)C(=O)O
InChIInChI=1S/C13H26N2O2.C6H12O2/c1-5-10(6-2)12(16)14-9-15-13(17)11(7-3)8-4;1-3-5(4-2)6(7)8/h10-11H,5-9H2,1-4H3,(H,14,16)(H,15,17);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyBQSVOYQUBAKKLN-UHFFFAOYSA-N
MW358.52 g/mol
LogP3.56
Rot. Bonds11

About 2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide

2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide (PubChem CID 157432754) has the molecular formula C19H38N2O4 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide.

Molecular Properties

Compound Name2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide
PubChem CID157432754
Molecular FormulaC19H38N2O4
Molecular Weight358.52 g/mol
Exact Mass358.28
IUPAC Name2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide
SMILESCCC(CC)C(=O)NCNC(=O)C(CC)CC.CCC(CC)C(=O)O
InChIInChI=1S/C13H26N2O2.C6H12O2/c1-5-10(6-2)12(16)14-9-15-13(17)11(7-3)8-4;1-3-5(4-2)6(7)8/h10-11H,5-9H2,1-4H3,(H,14,16)(H,15,17);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyBQSVOYQUBAKKLN-UHFFFAOYSA-N
XLogP3.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[[(2-ethyl-4,4-dimethylpentanoyl)amino]methyl]-4,4-dimethylpentanamide
CID 166866622
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
CID 87086045
CID 87086045
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
4-(2-ethylbutanoylamino)-2-hydroxybutanoic acid
CID 107832641
2-ethyl-N-[3-(2-ethylbutanoylamino)-2-oxopropyl]butanamide
CID 71392094
5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid
CID 122547910
2-[(2-ethylhexanoylamino)methyl]pentanoic acid
CID 65218605
3-(2-ethylbutanoylamino)-2-methoxypropanoic acid
CID 106107186
2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107475516
(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid
CID 61143229

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide?
The IUPAC name of 2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide (CID 157432754) is 2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide.
What is the SMILES notation for 2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide?
The canonical SMILES for 2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide is CCC(CC)C(=O)NCNC(=O)C(CC)CC.CCC(CC)C(=O)O.
What is the InChIKey of 2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide?
The InChIKey is BQSVOYQUBAKKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.C6H12O2/c1-5-10(6-2)12(16)14-9-15-13(17)11(7-3)8-4;1-3-5(4-2)6(7)8/h10-11H,5-9H2,1-4H3,(H,14,16)(H,15,17);5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide?
2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide has a molecular weight of 358.52 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide is sourced from PubChem (CID 157432754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).