2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid

C13H15N3O4 — CID 82563190

IUPAC2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
SMILESCCOC(=O)c1ccc2nc(NC(C)C(=O)O)[nH]c2c1
InChIInChI=1S/C13H15N3O4/c1-3-20-12(19)8-4-5-9-10(6-8)16-13(15-9)14-7(2)11(17)18/h4-7H,3H2,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyXKOHNEPVFQSLHN-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.62
Rot. Bonds5

About 2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid

2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid (PubChem CID 82563190) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
PubChem CID82563190
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
SMILESCCOC(=O)c1ccc2nc(NC(C)C(=O)O)[nH]c2c1
InChIInChI=1S/C13H15N3O4/c1-3-20-12(19)8-4-5-9-10(6-8)16-13(15-9)14-7(2)11(17)18/h4-7H,3H2,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyXKOHNEPVFQSLHN-UHFFFAOYSA-N
XLogP1.62
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904
ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
CID 82563145
ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
CID 82563178
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
ethyl 2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylate
CID 82564622
ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate
CID 82564599
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746
methyl 2-(1H-benzimidazol-2-ylamino)propanoate
CID 51059105
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid?
The IUPAC name of 2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid (CID 82563190) is 2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid?
The canonical SMILES for 2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid is CCOC(=O)c1ccc2nc(NC(C)C(=O)O)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid?
The InChIKey is XKOHNEPVFQSLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-20-12(19)8-4-5-9-10(6-8)16-13(15-9)14-7(2)11(17)18/h4-7H,3H2,1-2H3,(H,17,18)(H2,14,15,16).
What are the key properties of 2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid?
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82563190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).