3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid

C12H16N4O2 — CID 116942840

IUPAC3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid
SMILESCc1nc2ccc(C(N)C(N)CC(=O)O)cc2[nH]1
InChIInChI=1S/C12H16N4O2/c1-6-15-9-3-2-7(4-10(9)16-6)12(14)8(13)5-11(17)18/h2-4,8,12H,5,13-14H2,1H3,(H,15,16)(H,17,18)
InChIKeyJDLGBPYZSREEDA-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.67
Rot. Bonds4

About 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid

3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid (PubChem CID 116942840) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid
PubChem CID116942840
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid
SMILESCc1nc2ccc(C(N)C(N)CC(=O)O)cc2[nH]1
InChIInChI=1S/C12H16N4O2/c1-6-15-9-3-2-7(4-10(9)16-6)12(14)8(13)5-11(17)18/h2-4,8,12H,5,13-14H2,1H3,(H,15,16)(H,17,18)
InChIKeyJDLGBPYZSREEDA-UHFFFAOYSA-N
XLogP0.67
TPSA118.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pf-06305591
CID 71666749
2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
(7-{[4-(1H-Benzoimidazol-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 10181237
2-acetyl-3-[(1H-benzimidazol-2-ylmethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 135403746
2-acetyl-3-(1H-benzimidazol-2-ylmethylamino)cyclohex-2-en-1-one
CID 135403744
(R)-3-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine-1-carbonyl)heptanoic acid
CID 23652895
2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
CID 56959224
(3S)-3-Amino-3-(5-tert-butyl-1H-benzimidazol-2-yl)-2,2-dimethylpropanamide
CID 86699080
(3R)-3-amino-3-(6-tert-butyl-1H-benzimidazol-2-yl)propanamide
CID 89845320
3-[3-[4-(1H-benzimidazol-2-ylamino)butyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 132055216
1H-Benzimidazole-5-acetic acid, monohydrochloride
CID 3046610
(5,7-Dimethyl-1H-benzoimidazol-2-yl)-acetic acid
CID 3159719

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid?
The IUPAC name of 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid (CID 116942840) is 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid.
What is the SMILES notation for 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid?
The canonical SMILES for 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid is Cc1nc2ccc(C(N)C(N)CC(=O)O)cc2[nH]1.
What is the InChIKey of 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid?
The InChIKey is JDLGBPYZSREEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-6-15-9-3-2-7(4-10(9)16-6)12(14)8(13)5-11(17)18/h2-4,8,12H,5,13-14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid?
3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid has a molecular weight of 248.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid is sourced from PubChem (CID 116942840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).