3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid

C12H21N3O4 — CID 63286649

IUPAC3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N(CCC#N)CCOC
InChIInChI=1S/C12H21N3O4/c1-3-14(8-5-11(16)17)12(18)15(7-4-6-13)9-10-19-2/h3-5,7-10H2,1-2H3,(H,16,17)
InChIKeyQSNQDLLFLXIFOA-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.77
Rot. Bonds9

About 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid

3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid (PubChem CID 63286649) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid
PubChem CID63286649
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N(CCC#N)CCOC
InChIInChI=1S/C12H21N3O4/c1-3-14(8-5-11(16)17)12(18)15(7-4-6-13)9-10-19-2/h3-5,7-10H2,1-2H3,(H,16,17)
InChIKeyQSNQDLLFLXIFOA-UHFFFAOYSA-N
XLogP0.77
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid
CID 63286647
N-(2-cyanoethyl)-N-ethyl-3-methoxypropanamide
CID 62589868
4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 63286688
3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 55220407
1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63285915
N-(2-cyanoethyl)-4-ethoxy-N-(2-methoxyethyl)butanamide
CID 78927188
N-(2-cyanoethyl)-N-(2-methoxyethyl)nonanamide
CID 63237477
2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
CID 63681268
2-[[ethyl(propyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 79272261
N-(2-cyanoethyl)-N-(2-methoxyethyl)-4,4-dimethylpentanamide
CID 113239763
2-cyanoethyl(ethyl)carbamic acid
CID 18786016
5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 63285346

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid (CID 63286649) is 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)N(CCC#N)CCOC.
What is the InChIKey of 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid?
The InChIKey is QSNQDLLFLXIFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-3-14(8-5-11(16)17)12(18)15(7-4-6-13)9-10-19-2/h3-5,7-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid?
3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 63286649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).