methyl 6-(2-acetamidopropanoylamino)hexanoate

C12H22N2O4 — CID 43404542

IUPACmethyl 6-(2-acetamidopropanoylamino)hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(C)NC(C)=O
InChIInChI=1S/C12H22N2O4/c1-9(14-10(2)15)12(17)13-8-6-4-5-7-11(16)18-3/h9H,4-8H2,1-3H3,(H,13,17)(H,14,15)
InChIKeyNIGJJGXBBUZCKA-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.36
Rot. Bonds8

About methyl 6-(2-acetamidopropanoylamino)hexanoate

methyl 6-(2-acetamidopropanoylamino)hexanoate (PubChem CID 43404542) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 6-(2-acetamidopropanoylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2-acetamidopropanoylamino)hexanoate
PubChem CID43404542
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl 6-(2-acetamidopropanoylamino)hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(C)NC(C)=O
InChIInChI=1S/C12H22N2O4/c1-9(14-10(2)15)12(17)13-8-6-4-5-7-11(16)18-3/h9H,4-8H2,1-3H3,(H,13,17)(H,14,15)
InChIKeyNIGJJGXBBUZCKA-UHFFFAOYSA-N
XLogP0.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.36
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

methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate
CID 11025778
methyl 6-(2-aminopropanoylamino)hexanoate;hydrochloride
CID 119269481
methyl 6-[[2-methyl-3-(methylamino)propanoyl]amino]hexanoate
CID 119686226
formic acid;methyl 7-acetamidoheptanoate
CID 145029854
2-acetamido-N-(4-methylpentyl)propanamide
CID 134023295
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
CID 167554716
2-acetamido-N-(4,4-dimethylpentyl)propanamide
CID 162466533
methyl 8-(chloroamino)octanoate
CID 130197424

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-acetamidopropanoylamino)hexanoate?
The IUPAC name of methyl 6-(2-acetamidopropanoylamino)hexanoate (CID 43404542) is methyl 6-(2-acetamidopropanoylamino)hexanoate.
What is the SMILES notation for methyl 6-(2-acetamidopropanoylamino)hexanoate?
The canonical SMILES for methyl 6-(2-acetamidopropanoylamino)hexanoate is COC(=O)CCCCCNC(=O)C(C)NC(C)=O.
What is the InChIKey of methyl 6-(2-acetamidopropanoylamino)hexanoate?
The InChIKey is NIGJJGXBBUZCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(14-10(2)15)12(17)13-8-6-4-5-7-11(16)18-3/h9H,4-8H2,1-3H3,(H,13,17)(H,14,15).
What are the key properties of methyl 6-(2-acetamidopropanoylamino)hexanoate?
methyl 6-(2-acetamidopropanoylamino)hexanoate has a molecular weight of 258.32 g/mol, XLogP of 0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-acetamidopropanoylamino)hexanoate is sourced from PubChem (CID 43404542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).