3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid

C11H11N3O4 — CID 66166620

IUPAC3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C11H11N3O4/c15-9(11(17)18)4-12-10(16)6-1-2-7-8(3-6)14-5-13-7/h1-3,5,9,15H,4H2,(H,12,16)(H,13,14)(H,17,18)
InChIKeyPRXCGYHZDVXJTQ-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.26
Rot. Bonds4

About 3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid

3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid (PubChem CID 66166620) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
PubChem CID66166620
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C11H11N3O4/c15-9(11(17)18)4-12-10(16)6-1-2-7-8(3-6)14-5-13-7/h1-3,5,9,15H,4H2,(H,12,16)(H,13,14)(H,17,18)
InChIKeyPRXCGYHZDVXJTQ-UHFFFAOYSA-N
XLogP-0.26
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
CID 63731791
methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate
CID 170637258
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate
CID 170637256
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3H-benzimidazole-5-carboxamide
CID 111110998
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312
4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002921
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 111423702
N-(2-morpholin-4-yl-2-phenylethyl)-3H-benzimidazole-5-carboxamide
CID 42948401
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid (CID 66166620) is 3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid?
The InChIKey is PRXCGYHZDVXJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-9(11(17)18)4-12-10(16)6-1-2-7-8(3-6)14-5-13-7/h1-3,5,9,15H,4H2,(H,12,16)(H,13,14)(H,17,18).
What are the key properties of 3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid?
3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid has a molecular weight of 249.23 g/mol, XLogP of -0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 66166620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).