4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid

C14H17N3O3 — CID 81064314

IUPAC4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Cn1cnc2ccccc21)CC(=O)O
InChIInChI=1S/C14H17N3O3/c1-10(6-14(19)20)7-15-13(18)8-17-9-16-11-4-2-3-5-12(11)17/h2-5,9-10H,6-8H2,1H3,(H,15,18)(H,19,20)
InChIKeyNBCKWJSSFSLSCG-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.26
Rot. Bonds6

About 4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid

4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 81064314) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID81064314
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Cn1cnc2ccccc21)CC(=O)O
InChIInChI=1S/C14H17N3O3/c1-10(6-14(19)20)7-15-13(18)8-17-9-16-11-4-2-3-5-12(11)17/h2-5,9-10H,6-8H2,1H3,(H,15,18)(H,19,20)
InChIKeyNBCKWJSSFSLSCG-UHFFFAOYSA-N
XLogP1.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzimidazol-1-yl)-N-[(2S)-2-phenylpropyl]acetamide
CID 51646878
4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 80538626
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
2-(benzimidazol-1-yl)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]acetamide
CID 90624784
(2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid
CID 107833952
2-(benzimidazol-1-yl)-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 65315452
2-(benzimidazol-1-yl)-N-[(E)-(2-methyl-1-phenylpropylidene)amino]acetamide
CID 17086275
3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 120536966
3-(benzimidazol-1-yl)-N-[2-(methylamino)propyl]propanamide
CID 120827403
2-(benzimidazol-1-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362366
(2S)-2-[[2-(benzimidazol-1-yl)acetyl]amino]-N-methylbutanediamide
CID 58709539
2-(benzimidazol-1-yl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide
CID 121120794

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 81064314) is 4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid is CC(CNC(=O)Cn1cnc2ccccc21)CC(=O)O.
What is the InChIKey of 4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is NBCKWJSSFSLSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(6-14(19)20)7-15-13(18)8-17-9-16-11-4-2-3-5-12(11)17/h2-5,9-10H,6-8H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid?
4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81064314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).