2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid

C14H25N3O3 — CID 62821344

IUPAC2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)N(CCC#N)CC(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-6-17(14(4,5)12(18)19)13(20)16(9-7-8-15)10-11(2)3/h11H,6-7,9-10H2,1-5H3,(H,18,19)
InChIKeyYWTVNUHYEQOALI-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.16
Rot. Bonds7

About 2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid

2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62821344) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62821344
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)N(CCC#N)CC(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-6-17(14(4,5)12(18)19)13(20)16(9-7-8-15)10-11(2)3/h11H,6-7,9-10H2,1-5H3,(H,18,19)
InChIKeyYWTVNUHYEQOALI-UHFFFAOYSA-N
XLogP2.16
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]butanoic acid
CID 62826095
N-(2-cyanoethyl)-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 60659898
4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 60950314
2-amino-N-(2-cyanoethyl)-3,3,3-trifluoro-2-methyl-N-(2-methylpropyl)propanamide
CID 79804815
(2R)-2-amino-N-(2-cyanoethyl)-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 103929355
(2R)-2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 78973558
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
CID 107026876
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 60963440
3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
CID 79623580
N-(2-cyanoethyl)-2-methyl-N-(2-methylpropyl)pentanamide
CID 60659959
2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54876322
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid (CID 62821344) is 2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid is CCN(C(=O)N(CCC#N)CC(C)C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is YWTVNUHYEQOALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-6-17(14(4,5)12(18)19)13(20)16(9-7-8-15)10-11(2)3/h11H,6-7,9-10H2,1-5H3,(H,18,19).
What are the key properties of 2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid?
2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 283.37 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62821344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).