methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate

C13H23N3O3 — CID 47084641

IUPACmethyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(=O)NCCC#N)CC(C)C
InChIInChI=1S/C13H23N3O3/c1-11(2)9-16(8-5-13(18)19-3)10-12(17)15-7-4-6-14/h11H,4-5,7-10H2,1-3H3,(H,15,17)
InChIKeyOUQJAWSXFNSFBT-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.54
Rot. Bonds9

About methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate (PubChem CID 47084641) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate
PubChem CID47084641
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Namemethyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(=O)NCCC#N)CC(C)C
InChIInChI=1S/C13H23N3O3/c1-11(2)9-16(8-5-13(18)19-3)10-12(17)15-7-4-6-14/h11H,4-5,7-10H2,1-3H3,(H,15,17)
InChIKeyOUQJAWSXFNSFBT-UHFFFAOYSA-N
XLogP0.54
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 103603748
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CID 60965170
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CID 78924255
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CID 78958345
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CID 15009969
CID 15009969
CID 15009970
CID 15009970
CID 60637048
CID 60637048
CID 61253482
CID 61253482
CID 88664252
CID 88664252
CID 118928054
CID 118928054
CID 126490416
CID 126490416
CID 145317303
CID 145317303

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate (CID 47084641) is methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(=O)NCCC#N)CC(C)C.
What is the InChIKey of methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is OUQJAWSXFNSFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-11(2)9-16(8-5-13(18)19-3)10-12(17)15-7-4-6-14/h11H,4-5,7-10H2,1-3H3,(H,15,17).
What are the key properties of methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 269.34 g/mol, XLogP of 0.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-cyanoethylamino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 47084641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).