1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid

C13H15N3O2S — CID 79654615

IUPAC1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(Sc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C13H15N3O2S/c14-13(11(17)18)6-5-8(7-13)19-12-15-9-3-1-2-4-10(9)16-12/h1-4,8H,5-7,14H2,(H,15,16)(H,17,18)
InChIKeyXVGVUSNCULDVAJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.99
Rot. Bonds3

About 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid

1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid (PubChem CID 79654615) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
PubChem CID79654615
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(Sc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C13H15N3O2S/c14-13(11(17)18)6-5-8(7-13)19-12-15-9-3-1-2-4-10(9)16-12/h1-4,8H,5-7,14H2,(H,15,16)(H,17,18)
InChIKeyXVGVUSNCULDVAJ-UHFFFAOYSA-N
XLogP1.99
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid (CID 79654615) is 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid is NC1(C(=O)O)CCC(Sc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
The InChIKey is XVGVUSNCULDVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-13(11(17)18)6-5-8(7-13)19-12-15-9-3-1-2-4-10(9)16-12/h1-4,8H,5-7,14H2,(H,15,16)(H,17,18).
What are the key properties of 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79654615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).