4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid

C11H17N3O2 — CID 83858426

IUPAC4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid
SMILESNCCC(C(=O)O)c1nc2c([nH]1)CCCC2
InChIInChI=1S/C11H17N3O2/c12-6-5-7(11(15)16)10-13-8-3-1-2-4-9(8)14-10/h7H,1-6,12H2,(H,13,14)(H,15,16)
InChIKeyHUVSRDQELPWGNV-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.81
Rot. Bonds4

About 4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid

4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid (PubChem CID 83858426) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid
PubChem CID83858426
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid
SMILESNCCC(C(=O)O)c1nc2c([nH]1)CCCC2
InChIInChI=1S/C11H17N3O2/c12-6-5-7(11(15)16)10-13-8-3-1-2-4-9(8)14-10/h7H,1-6,12H2,(H,13,14)(H,15,16)
InChIKeyHUVSRDQELPWGNV-UHFFFAOYSA-N
XLogP0.81
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid?
The IUPAC name of 4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid (CID 83858426) is 4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid.
What is the SMILES notation for 4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid?
The canonical SMILES for 4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid is NCCC(C(=O)O)c1nc2c([nH]1)CCCC2.
What is the InChIKey of 4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid?
The InChIKey is HUVSRDQELPWGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-6-5-7(11(15)16)10-13-8-3-1-2-4-9(8)14-10/h7H,1-6,12H2,(H,13,14)(H,15,16).
What are the key properties of 4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid?
4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid has a molecular weight of 223.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)butanoic acid is sourced from PubChem (CID 83858426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).