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

C14H17N3O3 — CID 79806287

IUPAC2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-14(4-2,13(19)20)17-12(18)9-5-6-10-11(7-9)16-8-15-10/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyDRIZOECLSJODNL-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.94
Rot. Bonds5

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

2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid (PubChem CID 79806287) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid
PubChem CID79806287
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-3-14(4-2,13(19)20)17-12(18)9-5-6-10-11(7-9)16-8-15-10/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyDRIZOECLSJODNL-UHFFFAOYSA-N
XLogP1.94
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79814143
4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002921
N-(1-amino-2-cyclopropylpropan-2-yl)-3H-benzimidazole-5-carboxamide
CID 115307724
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-[(2-methylpropan-2-yl)oxy]-3H-benzimidazole-5-carboxamide
CID 82725393
2-(3H-benzimidazole-5-carbonylamino)oxyacetic acid
CID 63913822
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593
N-(2-methoxyethoxy)-3H-benzimidazole-5-carboxamide
CID 79679920
N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
CID 63731791
4-(3H-benzimidazole-5-carbonylamino)-3-methylbenzoic acid
CID 24702726
N-[2-(4-methoxyphenyl)propan-2-yl]-3H-benzimidazole-5-carboxamide
CID 110444797

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid (CID 79806287) is 2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1ccc2nc[nH]c2c1)C(=O)O.
What is the InChIKey of 2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid?
The InChIKey is DRIZOECLSJODNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-14(4-2,13(19)20)17-12(18)9-5-6-10-11(7-9)16-8-15-10/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid?
2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 79806287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).