2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid

C10H9N3O4 — CID 116920540

IUPAC2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid
SMILESNC(C(=O)O)C(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H9N3O4/c11-7(9(15)16)8(14)4-1-2-5-6(3-4)13-10(17)12-5/h1-3,7H,11H2,(H,15,16)(H2,12,13,17)
InChIKeyBATNPJIUFSEVLR-UHFFFAOYSA-N
MW235.20 g/mol
LogP-0.55
Rot. Bonds3

About 2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid

2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid (PubChem CID 116920540) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid
PubChem CID116920540
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid
SMILESNC(C(=O)O)C(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H9N3O4/c11-7(9(15)16)8(14)4-1-2-5-6(3-4)13-10(17)12-5/h1-3,7H,11H2,(H,15,16)(H2,12,13,17)
InChIKeyBATNPJIUFSEVLR-UHFFFAOYSA-N
XLogP-0.55
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid
CID 116922964
5-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]-1,3-dihydrobenzimidazol-2-one
CID 103309353
5-benzoyl-1,3-dihydrobenzimidazol-2-one
CID 854379
5-(2-aminoacetyl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 18002813
N,N-dimethyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 22745221
5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
CID 116939209
5-(3-phenylpropanoyl)-1,3-dihydrobenzimidazol-2-one
CID 43338635
N-methyl-2-oxo-N-phenyl-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692356
2-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydrobenzimidazole-5-carboxamide
CID 59347105
5-(3,4-difluorobenzoyl)-1,3-dihydrobenzimidazol-2-one
CID 43338650
N-tert-butyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692342
5-[4-(methylamino)benzoyl]-1,3-dihydrobenzimidazol-2-one
CID 116917457

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid (CID 116920540) is 2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid is NC(C(=O)O)C(=O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid?
The InChIKey is BATNPJIUFSEVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c11-7(9(15)16)8(14)4-1-2-5-6(3-4)13-10(17)12-5/h1-3,7H,11H2,(H,15,16)(H2,12,13,17).
What are the key properties of 2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid?
2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid has a molecular weight of 235.20 g/mol, XLogP of -0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid is sourced from PubChem (CID 116920540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).