2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid

C15H21N3O2S — CID 62873921

IUPAC2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid
SMILESCNC(C)(CCCSc1nc2ccc(C)cc2[nH]1)C(=O)O
InChIInChI=1S/C15H21N3O2S/c1-10-5-6-11-12(9-10)18-14(17-11)21-8-4-7-15(2,16-3)13(19)20/h5-6,9,16H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyUZKMMOMYVYBXHO-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.81
Rot. Bonds7

About 2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid

2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid (PubChem CID 62873921) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid
PubChem CID62873921
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid
SMILESCNC(C)(CCCSc1nc2ccc(C)cc2[nH]1)C(=O)O
InChIInChI=1S/C15H21N3O2S/c1-10-5-6-11-12(9-10)18-14(17-11)21-8-4-7-15(2,16-3)13(19)20/h5-6,9,16H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyUZKMMOMYVYBXHO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid with MolForge

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Related Compounds

2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 62874770
2-methyl-2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 55126608
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
CID 64806936
hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 66339533
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
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532
methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62874609
4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
CID 63517780
N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine
CID 62876454
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid (CID 62873921) is 2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid is CNC(C)(CCCSc1nc2ccc(C)cc2[nH]1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid?
The InChIKey is UZKMMOMYVYBXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-5-6-11-12(9-10)18-14(17-11)21-8-4-7-15(2,16-3)13(19)20/h5-6,9,16H,4,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid?
2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic 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-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 62873921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).