methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate

C11H22N2O3 — CID 103868400

IUPACmethyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
SMILESCCCCC(NCCCC(N)=O)C(=O)OC
InChIInChI=1S/C11H22N2O3/c1-3-4-6-9(11(15)16-2)13-8-5-7-10(12)14/h9,13H,3-8H2,1-2H3,(H2,12,14)
InChIKeyUARJIGKLMWUHAP-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.57
Rot. Bonds9

About methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate

methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate (PubChem CID 103868400) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
PubChem CID103868400
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Namemethyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
SMILESCCCCC(NCCCC(N)=O)C(=O)OC
InChIInChI=1S/C11H22N2O3/c1-3-4-6-9(11(15)16-2)13-8-5-7-10(12)14/h9,13H,3-8H2,1-2H3,(H2,12,14)
InChIKeyUARJIGKLMWUHAP-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

4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
methyl 2-[[3-(diethylamino)-3-oxopropyl]amino]hexanoate
CID 103868418
methyl 2-[[(E)-pent-3-enyl]amino]hexanoate
CID 103265585
methyl 2-(propylamino)octanoate
CID 60795997
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
methyl 2-(4-propan-2-yloxybutylamino)hexanoate
CID 114136317
methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate
CID 103267598
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate
CID 66222372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate?
The IUPAC name of methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate (CID 103868400) is methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate.
What is the SMILES notation for methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate?
The canonical SMILES for methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate is CCCCC(NCCCC(N)=O)C(=O)OC.
What is the InChIKey of methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate?
The InChIKey is UARJIGKLMWUHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-3-4-6-9(11(15)16-2)13-8-5-7-10(12)14/h9,13H,3-8H2,1-2H3,(H2,12,14).
What are the key properties of methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate?
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate 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 methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate is sourced from PubChem (CID 103868400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).