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

C19H25N4O8+ — CID 71508250

IUPACmethyl (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
SMILESCOC(=O)[C@H](CO)NC(=O)Cn1c[n+](CC(=O)N[C@@H](CO)C(=O)OC)c2ccccc21
InChIInChI=1S/C19H24N4O8/c1-30-18(28)12(9-24)20-16(26)7-22-11-23(15-6-4-3-5-14(15)22)8-17(27)21-13(10-25)19(29)31-2/h3-6,11-13,24-25H,7-10H2,1-2H3,(H-,20,21,26,27)/p+1/t12-,13-/m0/s1
InChIKeyHIPYAXAZPQZJRD-STQMWFEESA-O
MW437.43 g/mol
LogP-2.77
Rot. Bonds10

About 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

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 (PubChem CID 71508250) has the molecular formula C19H25N4O8+ and a molecular weight of 437.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID71508250
Molecular FormulaC19H25N4O8+
Molecular Weight437.43 g/mol
Exact Mass437.17
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](CO)NC(=O)Cn1c[n+](CC(=O)N[C@@H](CO)C(=O)OC)c2ccccc21
InChIInChI=1S/C19H24N4O8/c1-30-18(28)12(9-24)20-16(26)7-22-11-23(15-6-4-3-5-14(15)22)8-17(27)21-13(10-25)19(29)31-2/h3-6,11-13,24-25H,7-10H2,1-2H3,(H-,20,21,26,27)/p+1/t12-,13-/m0/s1
InChIKeyHIPYAXAZPQZJRD-STQMWFEESA-O
XLogP-2.77
TPSA160.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 5-2.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (2S,3R)-3-hydroxy-2-[[2-(3-methylbenzimidazol-3-ium-1-yl)acetyl]amino]butanoate chloride
CID 71508245
2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide
CID 11222161
methyl 3-hydroxy-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoate
CID 43623505
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
2-(3-ethylbenzimidazol-1-ium-1-yl)acetamide
CID 102113083
methyl 3-hydroxy-2-[(1-methylindazole-3-carbonyl)amino]propanoate
CID 103121157
2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide
CID 45053817
methyl (2R)-3-hydroxy-2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]propanoate
CID 9277684
methyl (2S)-3-hydroxy-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]propanoate
CID 9277768
methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate
CID 43405741
methyl 3-hydroxy-2-(phenoxycarbonylamino)propanoate
CID 43407067
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](CO)NC(=O)Cn1c[n+](CC(=O)N[C@@H](CO)C(=O)OC)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is HIPYAXAZPQZJRD-STQMWFEESA-O. The full InChI is InChI=1S/C19H24N4O8/c1-30-18(28)12(9-24)20-16(26)7-22-11-23(15-6-4-3-5-14(15)22)8-17(27)21-13(10-25)19(29)31-2/h3-6,11-13,24-25H,7-10H2,1-2H3,(H-,20,21,26,27)/p+1/t12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.43 g/mol, XLogP of -2.77, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71508250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).