2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid

C14H25N3O3 — CID 115431021

IUPAC2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCN(CC(C)C#N)C(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-5-14(6-2,12(18)19)10-16-13(20)17(7-3)9-11(4)8-15/h11H,5-7,9-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyBNAXMQJRYXWPHM-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.07
Rot. Bonds8

About 2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid

2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 115431021) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID115431021
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCN(CC(C)C#N)C(=O)NCC(CC)(CC)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-5-14(6-2,12(18)19)10-16-13(20)17(7-3)9-11(4)8-15/h11H,5-7,9-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyBNAXMQJRYXWPHM-UHFFFAOYSA-N
XLogP2.07
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid
CID 113308746
2-Ethyl-2-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid
CID 115431050
2-Ethyl-2-[[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid
CID 115431053
2-Ethyl-2-[[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid
CID 115431054
2-Ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid
CID 115431248
2-[[[2,2-Difluoroethyl(methyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid
CID 116316378
3-[[2-Cyanopropyl(ethyl)carbamoyl]amino]butanoic acid
CID 54988532
3-Ethyl-1-(2-methylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55166162
3-[[Ethyl(2-ethylbutyl)carbamoyl]amino]propanoic acid
CID 61437630
3-[[Ethyl(2-ethylbutyl)carbamoyl]amino]butanoic acid
CID 61437982
3-[[2-Cyanopropyl(ethyl)carbamoyl]amino]propanoic acid
CID 61575694
3-[[2-Cyanoethyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 61662502

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid (CID 115431021) is 2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid is CCN(CC(C)C#N)C(=O)NCC(CC)(CC)C(=O)O.
What is the InChIKey of 2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is BNAXMQJRYXWPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-5-14(6-2,12(18)19)10-16-13(20)17(7-3)9-11(4)8-15/h11H,5-7,9-10H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 283.37 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115431021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).