4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid

C12H13N3O4 — CID 82501247

IUPAC4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H13N3O4/c16-10(3-4-11(17)18)13-6-7-1-2-8-9(5-7)15-12(19)14-8/h1-2,5H,3-4,6H2,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyPESJYUBIYNEYNA-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.34
Rot. Bonds5

About 4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid

4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid (PubChem CID 82501247) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid
PubChem CID82501247
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H13N3O4/c16-10(3-4-11(17)18)13-6-7-1-2-8-9(5-7)15-12(19)14-8/h1-2,5H,3-4,6H2,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyPESJYUBIYNEYNA-UHFFFAOYSA-N
XLogP0.34
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-2-phenylacetamide
CID 110785246
2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid
CID 120550099
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 82501414
3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid
CID 119350958
1-benzyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 110775421
3-(3-methylphenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 110785273
N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-3-phenylbutanamide
CID 155518930
N-[4-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 131894278
2-methyl-2-(methylamino)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 115165741
2-amino-3-hydroxy-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 115179889
2-(3-methoxyphenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]acetamide
CID 110785285
3-(furan-2-yl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-3-phenylpropanamide
CID 91776883

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid (CID 82501247) is 4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid is O=C(O)CCC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid?
The InChIKey is PESJYUBIYNEYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-10(3-4-11(17)18)13-6-7-1-2-8-9(5-7)15-12(19)14-8/h1-2,5H,3-4,6H2,(H,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid?
4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid is sourced from PubChem (CID 82501247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).