4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid

C15H18N2O5 — CID 13251779

IUPAC4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1c(=O)n(CCCC(=O)O)c2ccccc21
InChIInChI=1S/C15H18N2O5/c18-13(19)7-3-9-16-11-5-1-2-6-12(11)17(15(16)22)10-4-8-14(20)21/h1-2,5-6H,3-4,7-10H2,(H,18,19)(H,20,21)
InChIKeyRLTUQXUCKNXFFD-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.53
Rot. Bonds8

About 4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid

4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid (PubChem CID 13251779) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid
PubChem CID13251779
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1c(=O)n(CCCC(=O)O)c2ccccc21
InChIInChI=1S/C15H18N2O5/c18-13(19)7-3-9-16-11-5-1-2-6-12(11)17(15(16)22)10-4-8-14(20)21/h1-2,5-6H,3-4,7-10H2,(H,18,19)(H,20,21)
InChIKeyRLTUQXUCKNXFFD-UHFFFAOYSA-N
XLogP1.53
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Benzimidazole-1-propanoic acid, 2,3-dihydro-2-oxo-
CID 156358
2-(3-(carboxymethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 228472
3-[3-(2-carboxyethyl)-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl]propanoic acid
CID 677363
2,3-Dihydro-3-methyl-2-oxo-1H-benzimidazole-1-propanoic acid
CID 661355
2-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 773560
(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 10845408
N,N-diethyl-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 946369
3-(3-Methyl-2-thioxo-2,3-dihydro-benzoimidazol-1-yl)-propionic acid
CID 768220
2-Benzimidazolinone, 1,3-bis(hydroxymethyl)-
CID 3040443
3-(1-Cyclohexen-1-yl)-2,3-dihydro-2-oxo-1H-benzimidazole-1-acetic acid
CID 39870952
(3-Butoxycarbonylmethyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-acetic acid butyl ester
CID 1894652
diethyl 2,2'-(2-oxo-1H-benzimidazole-1,3(2H)-diyl)diacetate
CID 302926

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid (CID 13251779) is 4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid is O=C(O)CCCn1c(=O)n(CCCC(=O)O)c2ccccc21.
What is the InChIKey of 4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid?
The InChIKey is RLTUQXUCKNXFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-13(19)7-3-9-16-11-5-1-2-6-12(11)17(15(16)22)10-4-8-14(20)21/h1-2,5-6H,3-4,7-10H2,(H,18,19)(H,20,21).
What are the key properties of 4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid?
4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-carboxypropyl)-2-oxobenzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 13251779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).