2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid

C13H17N3O2 — CID 116945219

IUPAC2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(N)c1ccc2nc[nH]c2c1
InChIInChI=1S/C13H17N3O2/c1-7(2)11(13(17)18)12(14)8-3-4-9-10(5-8)16-6-15-9/h3-7,11-12H,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNOWGXTHFYVQXBD-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.92
Rot. Bonds4

About 2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid

2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid (PubChem CID 116945219) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid
PubChem CID116945219
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(N)c1ccc2nc[nH]c2c1
InChIInChI=1S/C13H17N3O2/c1-7(2)11(13(17)18)12(14)8-3-4-9-10(5-8)16-6-15-9/h3-7,11-12H,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNOWGXTHFYVQXBD-UHFFFAOYSA-N
XLogP1.92
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid
CID 174481598
2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
CID 83533661
2,3-diamino-3-(3H-benzimidazol-5-yl)propan-1-ol
CID 116942422
2-(3H-benzimidazol-5-yl)-2-cyclohexylacetic acid
CID 82500032
2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 70374087
N-[amino(3H-benzimidazol-5-yl)methyl]hydroxylamine
CID 163537798
1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
CID 22163885
(2S)-2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 96741805
6-pentan-3-yl-1H-benzimidazole
CID 134401277
3-(3H-benzimidazol-5-yl)-4-methylpentan-1-amine
CID 82493432
3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
CID 116852980
(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid
CID 102133379

Frequently Asked Questions

What is the IUPAC name of 2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid (CID 116945219) is 2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(N)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid?
The InChIKey is NOWGXTHFYVQXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-7(2)11(13(17)18)12(14)8-3-4-9-10(5-8)16-6-15-9/h3-7,11-12H,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid?
2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 116945219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).