3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid

C13H21N3O3 — CID 54988632

IUPAC3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid
SMILESCCN(CC(C)C#N)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C13H21N3O3/c1-3-15(9-10(2)8-14)13(19)16(11-4-5-11)7-6-12(17)18/h10-11H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyCFLBQEKJXDOCKO-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.53
Rot. Bonds7

About 3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid

3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid (PubChem CID 54988632) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid
PubChem CID54988632
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid
SMILESCCN(CC(C)C#N)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C13H21N3O3/c1-3-15(9-10(2)8-14)13(19)16(11-4-5-11)7-6-12(17)18/h10-11H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyCFLBQEKJXDOCKO-UHFFFAOYSA-N
XLogP1.53
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid (CID 54988632) is 3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid is CCN(CC(C)C#N)C(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid?
The InChIKey is CFLBQEKJXDOCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-15(9-10(2)8-14)13(19)16(11-4-5-11)7-6-12(17)18/h10-11H,3-7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid?
3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanopropyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 54988632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).