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

C15H21N3O2S — CID 62874770

IUPAC2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
SMILESCCNC(C)(CCSc1nc2ccc(C)cc2[nH]1)C(=O)O
InChIInChI=1S/C15H21N3O2S/c1-4-16-15(3,13(19)20)7-8-21-14-17-11-6-5-10(2)9-12(11)18-14/h5-6,9,16H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyXIHRGZCFRCJGAN-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.81
Rot. Bonds7

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

2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid (PubChem CID 62874770) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
PubChem CID62874770
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
SMILESCCNC(C)(CCSc1nc2ccc(C)cc2[nH]1)C(=O)O
InChIInChI=1S/C15H21N3O2S/c1-4-16-15(3,13(19)20)7-8-21-14-17-11-6-5-10(2)9-12(11)18-14/h5-6,9,16H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyXIHRGZCFRCJGAN-UHFFFAOYSA-N
XLogP2.81
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid
CID 62873921
2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
CID 64806936
methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62874609
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 66339533
2-methyl-2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 55126608
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532
4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
CID 63517780
N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 37314683

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid (CID 62874770) is 2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid is CCNC(C)(CCSc1nc2ccc(C)cc2[nH]1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is XIHRGZCFRCJGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-16-15(3,13(19)20)7-8-21-14-17-11-6-5-10(2)9-12(11)18-14/h5-6,9,16H,4,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid?
2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 307.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 62874770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).