ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate

C11H22N2O3 — CID 106237052

IUPACethyl 2-[(5-amino-5-oxopentyl)amino]butanoate
SMILESCCOC(=O)C(CC)NCCCCC(N)=O
InChIInChI=1S/C11H22N2O3/c1-3-9(11(15)16-4-2)13-8-6-5-7-10(12)14/h9,13H,3-8H2,1-2H3,(H2,12,14)
InChIKeyOZPYSTNCOUGILW-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.57
Rot. Bonds9

About ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate

ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate (PubChem CID 106237052) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-5-oxopentyl)amino]butanoate
PubChem CID106237052
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nameethyl 2-[(5-amino-5-oxopentyl)amino]butanoate
SMILESCCOC(=O)C(CC)NCCCCC(N)=O
InChIInChI=1S/C11H22N2O3/c1-3-9(11(15)16-4-2)13-8-6-5-7-10(12)14/h9,13H,3-8H2,1-2H3,(H2,12,14)
InChIKeyOZPYSTNCOUGILW-UHFFFAOYSA-N
XLogP0.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate
CID 64668159
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
ethyl 2-(propylamino)butanoate
CID 60795885
ethyl 2-(2-ethoxyethylamino)butanoate
CID 64668942
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate
CID 79394631
2-(butylamino)butanamide
CID 62901736
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
5-(hexan-2-ylamino)pentanamide
CID 106234439
5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoic acid
CID 87941374
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228
2-[4-(tetradecylamino)butylamino]butanamide
CID 175024981
(2S)-5-amino-2-(dodecylamino)-5-oxopentanoic acid;hydrochloride
CID 174954933

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate?
The IUPAC name of ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate (CID 106237052) is ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate.
What is the SMILES notation for ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate?
The canonical SMILES for ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate is CCOC(=O)C(CC)NCCCCC(N)=O.
What is the InChIKey of ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate?
The InChIKey is OZPYSTNCOUGILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-3-9(11(15)16-4-2)13-8-6-5-7-10(12)14/h9,13H,3-8H2,1-2H3,(H2,12,14).
What are the key properties of ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate?
ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate has a molecular weight of 230.31 g/mol, XLogP of 0.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate is sourced from PubChem (CID 106237052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).