2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid

C15H19N3O2S — CID 63033824

IUPAC2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
SMILESCc1ccc2nc(SCCC(NC3CC3)C(=O)O)[nH]c2c1
InChIInChI=1S/C15H19N3O2S/c1-9-2-5-11-13(8-9)18-15(17-11)21-7-6-12(14(19)20)16-10-3-4-10/h2,5,8,10,12,16H,3-4,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQZGQJCKGSRKTDF-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.56
Rot. Bonds7

About 2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid

2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid (PubChem CID 63033824) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
PubChem CID63033824
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
SMILESCc1ccc2nc(SCCC(NC3CC3)C(=O)O)[nH]c2c1
InChIInChI=1S/C15H19N3O2S/c1-9-2-5-11-13(8-9)18-15(17-11)21-7-6-12(14(19)20)16-10-3-4-10/h2,5,8,10,12,16H,3-4,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyQZGQJCKGSRKTDF-UHFFFAOYSA-N
XLogP2.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine
CID 62876454
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
1-cyclopentyl-N-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 104755571
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 37314683
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid
CID 63033404
methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62874609
2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
CID 65043177
N-(1,1-dioxothian-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 91783867
2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033635
hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 66339533
N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid (CID 63033824) is 2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid is Cc1ccc2nc(SCCC(NC3CC3)C(=O)O)[nH]c2c1.
What is the InChIKey of 2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is QZGQJCKGSRKTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9-2-5-11-13(8-9)18-15(17-11)21-7-6-12(14(19)20)16-10-3-4-10/h2,5,8,10,12,16H,3-4,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 305.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63033824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).