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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[cyclopropyl(diethylcarbamoyl)amino]propanoic acid
CID 61186595
3-[[butyl(ethyl)carbamoyl]-cyclopropylamino]propanoic acid
CID 61185694
3-[cyclopropyl-[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]amino]propanoic acid
CID 61455996
N-(2-cyanopropyl)-N-ethylcyclopentanecarboxamide
CID 51092606
3-[cyclopropyl-[methyl(3-methylbutyl)carbamoyl]amino]propanoic acid
CID 61429269
3-[cyclopropyl-[2-methylpropyl(pentan-3-yl)carbamoyl]amino]propanoic acid
CID 79490093
3-[cyclopropyl(dimethylcarbamoyl)amino]propanoic acid
CID 61196461
3-[cyclopropyl-[methyl(3-methylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 61201390
3-[[butyl(2-hydroxyethyl)carbamoyl]-cyclopropylamino]propanoic acid
CID 61447426
3-[cyclopropyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
CID 112662932
(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid
CID 107839191
2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265975

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).