methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride

C15H20ClN3O4 — CID 71508245

IUPACmethyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride
SMILESCOC(=O)[C@@H](NC(=O)Cn1c[n+](C)c2ccccc21)[C@@H](C)O.[Cl-]
InChIInChI=1S/C15H19N3O4.ClH/c1-10(19)14(15(21)22-3)16-13(20)8-18-9-17(2)11-6-4-5-7-12(11)18;/h4-7,9-10,14,19H,8H2,1-3H3;1H/t10-,14+;/m1./s1
InChIKeyHVMUNARUQCIDNN-LOSLGVLSSA-N
MW341.80 g/mol
LogP-3.49
Rot. Bonds5

About methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride

methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride (PubChem CID 71508245) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride
PubChem CID71508245
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride
SMILESCOC(=O)[C@@H](NC(=O)Cn1c[n+](C)c2ccccc21)[C@@H](C)O.[Cl-]
InChIInChI=1S/C15H19N3O4.ClH/c1-10(19)14(15(21)22-3)16-13(20)8-18-9-17(2)11-6-4-5-7-12(11)18;/h4-7,9-10,14,19H,8H2,1-3H3;1H/t10-,14+;/m1./s1
InChIKeyHVMUNARUQCIDNN-LOSLGVLSSA-N
XLogP-3.49
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 5-3.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-hydroxy-2-phenylethyl]-2-(3-methylbenzimidazol-3-ium-1-yl)acetamide
CID 102525475
methyl (2S)-3-hydroxy-2-[[2-[3-[2-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetyl]amino]propanoate
CID 71508250
ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide
CID 10566034
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate
CID 91638079
methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate
CID 24800199
1-ethyl-3-methylbenzimidazol-3-ium formate
CID 142755390
2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide
CID 11222161
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719
2-[3-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide bromide
CID 164946284
(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 892705

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride (CID 71508245) is methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride is COC(=O)[C@@H](NC(=O)Cn1c[n+](C)c2ccccc21)[C@@H](C)O.[Cl-].
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride?
The InChIKey is HVMUNARUQCIDNN-LOSLGVLSSA-N. The full InChI is InChI=1S/C15H19N3O4.ClH/c1-10(19)14(15(21)22-3)16-13(20)8-18-9-17(2)11-6-4-5-7-12(11)18;/h4-7,9-10,14,19H,8H2,1-3H3;1H/t10-,14+;/m1./s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride?
methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride has a molecular weight of 341.80 g/mol, XLogP of -3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride is sourced from PubChem (CID 71508245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).