4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid

C14H28N2O3 — CID 55006561

IUPAC4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid
SMILESCCCCCC(C)NC(=O)CN(C)CCCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-5-6-8-12(2)15-13(17)11-16(3)10-7-9-14(18)19/h12H,4-11H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyGXPHPGGGUQYNJX-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.87
Rot. Bonds11

About 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid

4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid (PubChem CID 55006561) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid
PubChem CID55006561
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid
SMILESCCCCCC(C)NC(=O)CN(C)CCCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-5-6-8-12(2)15-13(17)11-16(3)10-7-9-14(18)19/h12H,4-11H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyGXPHPGGGUQYNJX-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.87
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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Related Compounds

4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834905
2-[ethyl(methyl)amino]-N-heptan-2-ylacetamide
CID 71891384
3-[methyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]propanoic acid
CID 60986904
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 61478809
4-[methyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]butanoic acid
CID 55005840
3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid
CID 82327338
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid
CID 82327333
4-[[2-(ethoxycarbonylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55005595
N-dodecan-2-ylpropanamide
CID 174988669

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid (CID 55006561) is 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid is CCCCCC(C)NC(=O)CN(C)CCCC(=O)O.
What is the InChIKey of 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid?
The InChIKey is GXPHPGGGUQYNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-5-6-8-12(2)15-13(17)11-16(3)10-7-9-14(18)19/h12H,4-11H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid?
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid is sourced from PubChem (CID 55006561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).