3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid

C12H22N2O3 — CID 62328832

IUPAC3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1CCC(N)CC1
InChIInChI=1S/C12H22N2O3/c1-2-14(8-7-11(15)16)12(17)9-3-5-10(13)6-4-9/h9-10H,2-8,13H2,1H3,(H,15,16)
InChIKeyJTHBWZVTEGBUSH-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.83
Rot. Bonds5

About 3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid

3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid (PubChem CID 62328832) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid
PubChem CID62328832
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1CCC(N)CC1
InChIInChI=1S/C12H22N2O3/c1-2-14(8-7-11(15)16)12(17)9-3-5-10(13)6-4-9/h9-10H,2-8,13H2,1H3,(H,15,16)
InChIKeyJTHBWZVTEGBUSH-UHFFFAOYSA-N
XLogP0.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid (CID 62328832) is 3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)C1CCC(N)CC1.
What is the InChIKey of 3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid?
The InChIKey is JTHBWZVTEGBUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-14(8-7-11(15)16)12(17)9-3-5-10(13)6-4-9/h9-10H,2-8,13H2,1H3,(H,15,16).
What are the key properties of 3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid?
3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexanecarbonyl)-ethylamino]propanoic acid is sourced from PubChem (CID 62328832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).