4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid

C13H15N3O4 — CID 66002921

IUPAC4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1ccc2nc[nH]c2c1)CC(=O)O
InChIInChI=1S/C13H15N3O4/c1-13(20,5-11(17)18)6-14-12(19)8-2-3-9-10(4-8)16-7-15-9/h2-4,7,20H,5-6H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyKYWYJCSSGWWTOY-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.52
Rot. Bonds5

About 4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid

4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002921) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid
PubChem CID66002921
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1ccc2nc[nH]c2c1)CC(=O)O
InChIInChI=1S/C13H15N3O4/c1-13(20,5-11(17)18)6-14-12(19)8-2-3-9-10(4-8)16-7-15-9/h2-4,7,20H,5-6H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyKYWYJCSSGWWTOY-UHFFFAOYSA-N
XLogP0.52
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-3-methyl-4-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid
CID 114039659
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312
3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166620
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
N-[(2-methylpropan-2-yl)oxy]-3H-benzimidazole-5-carboxamide
CID 82725393
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 108542186
N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 162475318
2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid
CID 79806287

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid (CID 66002921) is 4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)c1ccc2nc[nH]c2c1)CC(=O)O.
What is the InChIKey of 4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The InChIKey is KYWYJCSSGWWTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-13(20,5-11(17)18)6-14-12(19)8-2-3-9-10(4-8)16-7-15-9/h2-4,7,20H,5-6H2,1H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).