4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid

C12H21N3O4 — CID 63286647

IUPAC4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid
SMILESCOCCN(CCC#N)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H21N3O4/c1-14(7-3-5-11(16)17)12(18)15(8-4-6-13)9-10-19-2/h3-5,7-10H2,1-2H3,(H,16,17)
InChIKeyWZZRZEZXWKWIGY-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.77
Rot. Bonds9

About 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid

4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid (PubChem CID 63286647) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid
PubChem CID63286647
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid
SMILESCOCCN(CCC#N)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H21N3O4/c1-14(7-3-5-11(16)17)12(18)15(8-4-6-13)9-10-19-2/h3-5,7-10H2,1-2H3,(H,16,17)
InChIKeyWZZRZEZXWKWIGY-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

3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-ethylamino]propanoic acid
CID 63286649
4-[[2-methoxyethyl(2-methylpropyl)carbamoyl]-methylamino]butanoic acid
CID 54986328
1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63285915
5-[2-cyanoethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 63285346
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
4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 63286688
N-(2-cyanoethyl)-N-(2-methoxyethyl)-4,4-dimethylpentanamide
CID 113239763
4-[[2-methoxyethyl(methyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61428193
N-(2-cyanoethyl)-3-methoxy-N-methylpropanamide
CID 43289311
2-[carboxymethyl-[2-methoxyethyl(methyl)carbamoyl]amino]acetic acid
CID 63645121

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid (CID 63286647) is 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid is COCCN(CCC#N)C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid?
The InChIKey is WZZRZEZXWKWIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-14(7-3-5-11(16)17)12(18)15(8-4-6-13)9-10-19-2/h3-5,7-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid?
4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic 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 4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]-methylamino]butanoic acid is sourced from PubChem (CID 63286647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).