4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid

C15H17N3O5 — CID 120513436

IUPAC4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid
SMILESCC1(c2cccc(C(=O)NCCCC(=O)O)c2)NC(=O)NC1=O
InChIInChI=1S/C15H17N3O5/c1-15(13(22)17-14(23)18-15)10-5-2-4-9(8-10)12(21)16-7-3-6-11(19)20/h2,4-5,8H,3,6-7H2,1H3,(H,16,21)(H,19,20)(H2,17,18,22,23)
InChIKeyBWOAANNWFQMAQF-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.34
Rot. Bonds6

About 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid

4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid (PubChem CID 120513436) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid
PubChem CID120513436
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid
SMILESCC1(c2cccc(C(=O)NCCCC(=O)O)c2)NC(=O)NC1=O
InChIInChI=1S/C15H17N3O5/c1-15(13(22)17-14(23)18-15)10-5-2-4-9(8-10)12(21)16-7-3-6-11(19)20/h2,4-5,8H,3,6-7H2,1H3,(H,16,21)(H,19,20)(H2,17,18,22,23)
InChIKeyBWOAANNWFQMAQF-UHFFFAOYSA-N
XLogP0.34
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

7-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]heptanoic acid
CID 120524062
4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid
CID 129467405
3-ethyl-3-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pentanoic acid
CID 120532567
2-[1-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]cyclobutyl]acetic acid
CID 120522038
3-(4-methyl-2,5-dioxoimidazolidin-4-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 138044244
2-[methyl-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]acetic acid
CID 120513707
N-(1-methylcyclohex-3-en-1-yl)-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzamide
CID 128670770
N-(3-aminopropyl)-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzamide;hydrochloride
CID 119405592
4-[[3-(dimethylamino)benzoyl]amino]butanoic acid
CID 43089726
5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 62033959
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
N-[3-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl]-3-(methylsulfonylmethyl)benzamide
CID 51949404

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid (CID 120513436) is 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid is CC1(c2cccc(C(=O)NCCCC(=O)O)c2)NC(=O)NC1=O.
What is the InChIKey of 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid?
The InChIKey is BWOAANNWFQMAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-15(13(22)17-14(23)18-15)10-5-2-4-9(8-10)12(21)16-7-3-6-11(19)20/h2,4-5,8H,3,6-7H2,1H3,(H,16,21)(H,19,20)(H2,17,18,22,23).
What are the key properties of 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid?
4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid has a molecular weight of 319.32 g/mol, XLogP of 0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 120513436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).