3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid

C14H17N3O4 — CID 66172764

IUPAC3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)CCc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-14(21,13(19)20)8-15-12(18)7-6-11-16-9-4-2-3-5-10(9)17-11/h2-5,21H,6-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyLRNDCLGIUQYADS-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.45
Rot. Bonds6

About 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid

3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66172764) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66172764
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)CCc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-14(21,13(19)20)8-15-12(18)7-6-11-16-9-4-2-3-5-10(9)17-11/h2-5,21H,6-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyLRNDCLGIUQYADS-UHFFFAOYSA-N
XLogP0.45
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66172764) is 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)CCc1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is LRNDCLGIUQYADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-14(21,13(19)20)8-15-12(18)7-6-11-16-9-4-2-3-5-10(9)17-11/h2-5,21H,6-8H2,1H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66172764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).