ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate

C13H26N2O3 — CID 22387093

IUPACethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
SMILESCCCC(CNC(CC)C(N)=O)CC(=O)OCC
InChIInChI=1S/C13H26N2O3/c1-4-7-10(8-12(16)18-6-3)9-15-11(5-2)13(14)17/h10-11,15H,4-9H2,1-3H3,(H2,14,17)
InChIKeyCKYVPSMIYLEXEJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.21
Rot. Bonds10

About ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate

ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate (PubChem CID 22387093) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate.

Molecular Properties

Compound Nameethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
PubChem CID22387093
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
SMILESCCCC(CNC(CC)C(N)=O)CC(=O)OCC
InChIInChI=1S/C13H26N2O3/c1-4-7-10(8-12(16)18-6-3)9-15-11(5-2)13(14)17/h10-11,15H,4-9H2,1-3H3,(H2,14,17)
InChIKeyCKYVPSMIYLEXEJ-UHFFFAOYSA-N
XLogP1.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
CID 22387047
[(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate
CID 156791769
ethyl 2-[2-(2-hydroxyethyl)pentylamino]pentanoate
CID 106115403
methyl 2-[2-(2-hydroxyethyl)pentylamino]butanoate
CID 106114890
ethyl 4-amino-3-(butan-2-ylamino)-4-oxobutanoate
CID 66432765
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695
(2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate
CID 174209238
(2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide
CID 163686516
2-(butylamino)butanamide
CID 62901736
ethyl 2-[2-(2-hydroxyethyl)pentylamino]propanoate
CID 106115101
diethyl 2-[[5-(hexan-3-ylamino)-2-methylpentyl]amino]butanedioate
CID 90306268
diethyl 2-carbamoylbutanedioate
CID 88798137

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate?
The IUPAC name of ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate (CID 22387093) is ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate.
What is the SMILES notation for ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate?
The canonical SMILES for ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate is CCCC(CNC(CC)C(N)=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate?
The InChIKey is CKYVPSMIYLEXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-7-10(8-12(16)18-6-3)9-15-11(5-2)13(14)17/h10-11,15H,4-9H2,1-3H3,(H2,14,17).
What are the key properties of ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate?
ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate has a molecular weight of 258.36 g/mol, XLogP of 1.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate is sourced from PubChem (CID 22387093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).