3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid

C14H17N3O4 — CID 119350958

IUPAC3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H17N3O4/c18-12(15-7-6-13(19)20)3-1-2-9-4-5-10-11(8-9)17-14(21)16-10/h4-5,8H,1-3,6-7H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyKXMYEVHQUMWIEH-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.77
Rot. Bonds7

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

3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid (PubChem CID 119350958) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid
PubChem CID119350958
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H17N3O4/c18-12(15-7-6-13(19)20)3-1-2-9-4-5-10-11(8-9)17-14(21)16-10/h4-5,8H,1-3,6-7H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyKXMYEVHQUMWIEH-UHFFFAOYSA-N
XLogP0.77
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid
CID 82501247
N-[(1,5-dimethylpyrrol-2-yl)methyl]-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 71878303
N-(2-amino-2-ethylbutyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide;hydrochloride
CID 119642796
N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]-2-phenylacetamide
CID 110791178
N'-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanehydrazide
CID 116846652
4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
CID 119513434
2-(4-methylphenyl)-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]acetamide
CID 110791217
N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride
CID 120604115
N-(2-aminoethyl)-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 82496271
3-[4-(4-acetamidophenyl)butanoylamino]propanoic acid
CID 82224433
3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
CID 82224317
1-amino-3-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]urea
CID 115192948

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid?
The IUPAC name of 3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid (CID 119350958) is 3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid?
The canonical SMILES for 3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid is O=C(O)CCNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid?
The InChIKey is KXMYEVHQUMWIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-12(15-7-6-13(19)20)3-1-2-9-4-5-10-11(8-9)17-14(21)16-10/h4-5,8H,1-3,6-7H2,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid?
3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 119350958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).