methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate

C13H17N3O2S — CID 62874609

IUPACmethyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)(N)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C13H17N3O2S/c1-8-4-5-9-10(6-8)16-12(15-9)19-7-13(2,14)11(17)18-3/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyPXLLHRHVUMNKDM-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.85
Rot. Bonds4

About methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate

methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate (PubChem CID 62874609) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
PubChem CID62874609
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)(N)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C13H17N3O2S/c1-8-4-5-9-10(6-8)16-12(15-9)19-7-13(2,14)11(17)18-3/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyPXLLHRHVUMNKDM-UHFFFAOYSA-N
XLogP1.85
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 55126608
methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875615
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
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
CID 69139924
2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
CID 64806936
ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875441
hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 66339533
2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 62874770
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
CID 9198193
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate (CID 62874609) is methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate is COC(=O)C(C)(N)CSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The InChIKey is PXLLHRHVUMNKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-4-5-9-10(6-8)16-12(15-9)19-7-13(2,14)11(17)18-3/h4-6H,7,14H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate has a molecular weight of 279.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 62874609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).