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

C15H30N2O3 — CID 22387047

IUPACbutyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
SMILESCCCCOC(=O)CC(CCC)CNC(CC)C(N)=O
InChIInChI=1S/C15H30N2O3/c1-4-7-9-20-14(18)10-12(8-5-2)11-17-13(6-3)15(16)19/h12-13,17H,4-11H2,1-3H3,(H2,16,19)
InChIKeyNRESKLXIBRAWHR-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.99
Rot. Bonds12

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

butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate (PubChem CID 22387047) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate.

Molecular Properties

Compound Namebutyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
PubChem CID22387047
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Namebutyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
SMILESCCCCOC(=O)CC(CCC)CNC(CC)C(N)=O
InChIInChI=1S/C15H30N2O3/c1-4-7-9-20-14(18)10-12(8-5-2)11-17-13(6-3)15(16)19/h12-13,17H,4-11H2,1-3H3,(H2,16,19)
InChIKeyNRESKLXIBRAWHR-UHFFFAOYSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.99
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 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
CID 22387093
[(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate
CID 156791769
butyl 3-dodecylheptadecanoate
CID 23148765
2-(butylamino)butanamide
CID 62901736
dibutyl 3-ethyltridecanedioate
CID 87116234
methyl 2-[2-(2-hydroxyethyl)pentylamino]butanoate
CID 106114890
butyl 2-(propan-2-ylamino)butanoate
CID 59000489
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
methyl 2-[2-(2-hydroxyethyl)pentylamino]hexanoate
CID 106115807
[(2S)-2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744270
[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744271

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate?
The IUPAC name of butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate (CID 22387047) is butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate.
What is the SMILES notation for butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate?
The canonical SMILES for butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate is CCCCOC(=O)CC(CCC)CNC(CC)C(N)=O.
What is the InChIKey of butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate?
The InChIKey is NRESKLXIBRAWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-4-7-9-20-14(18)10-12(8-5-2)11-17-13(6-3)15(16)19/h12-13,17H,4-11H2,1-3H3,(H2,16,19).
What are the key properties of butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate?
butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate has a molecular weight of 286.42 g/mol, XLogP of 1.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate is sourced from PubChem (CID 22387047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).