3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid

C16H17N5O3 — CID 136572132

IUPAC3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid
SMILESCn1cnc(C(=O)NC(C)(Cn2cnc3ccccc32)C(=O)O)c1
InChIInChI=1S/C16H17N5O3/c1-16(15(23)24,19-14(22)12-7-20(2)9-17-12)8-21-10-18-11-5-3-4-6-13(11)21/h3-7,9-10H,8H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyDMELGPKITSECNA-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.04
Rot. Bonds5

About 3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid

3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid (PubChem CID 136572132) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid
PubChem CID136572132
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid
SMILESCn1cnc(C(=O)NC(C)(Cn2cnc3ccccc32)C(=O)O)c1
InChIInChI=1S/C16H17N5O3/c1-16(15(23)24,19-14(22)12-7-20(2)9-17-12)8-21-10-18-11-5-3-4-6-13(11)21/h3-7,9-10H,8H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyDMELGPKITSECNA-UHFFFAOYSA-N
XLogP1.04
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid
CID 79789545
N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]propanamide
CID 136571287
N-(3-bromo-2-methylbutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975347
2-amino-3-(benzimidazol-1-yl)-2-cyclopropylpropanoic acid
CID 63918720
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
3-(benzimidazol-1-yl)-2-cyclopropyl-2-(propylamino)propanoic acid
CID 63918915
2-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 82235137
3-(benzimidazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoic acid
CID 63921664
4-(benzimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 64703858
N-[(2S)-1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(furan-2-yl)acetamide
CID 164632552
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
4-(benzimidazol-1-yl)but-2-enoic acid
CID 76941121

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid (CID 136572132) is 3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid is Cn1cnc(C(=O)NC(C)(Cn2cnc3ccccc32)C(=O)O)c1.
What is the InChIKey of 3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid?
The InChIKey is DMELGPKITSECNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-16(15(23)24,19-14(22)12-7-20(2)9-17-12)8-21-10-18-11-5-3-4-6-13(11)21/h3-7,9-10H,8H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid?
3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid has a molecular weight of 327.34 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 136572132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).