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

C15H17N3O5 — CID 129467405

IUPAC4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid
SMILESC[C@@]1(c2ccc(C(=O)NCCCC(=O)O)cc2)NC(=O)NC1=O
InChIInChI=1S/C15H17N3O5/c1-15(13(22)17-14(23)18-15)10-6-4-9(5-7-10)12(21)16-8-2-3-11(19)20/h4-7H,2-3,8H2,1H3,(H,16,21)(H,19,20)(H2,17,18,22,23)/t15-/m0/s1
InChIKeyHLFHMPYJAQCORP-HNNXBMFYSA-N
MW319.32 g/mol
LogP0.34
Rot. Bonds6

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

4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid (PubChem CID 129467405) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid
PubChem CID129467405
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid
SMILESC[C@@]1(c2ccc(C(=O)NCCCC(=O)O)cc2)NC(=O)NC1=O
InChIInChI=1S/C15H17N3O5/c1-15(13(22)17-14(23)18-15)10-6-4-9(5-7-10)12(21)16-8-2-3-11(19)20/h4-7H,2-3,8H2,1H3,(H,16,21)(H,19,20)(H2,17,18,22,23)/t15-/m0/s1
InChIKeyHLFHMPYJAQCORP-HNNXBMFYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid (CID 129467405) is 4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid is C[C@@]1(c2ccc(C(=O)NCCCC(=O)O)cc2)NC(=O)NC1=O.
What is the InChIKey of 4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid?
The InChIKey is HLFHMPYJAQCORP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-15(13(22)17-14(23)18-15)10-6-4-9(5-7-10)12(21)16-8-2-3-11(19)20/h4-7H,2-3,8H2,1H3,(H,16,21)(H,19,20)(H2,17,18,22,23)/t15-/m0/s1.
What are the key properties of 4-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid?
4-[[4-[(4S)-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-[[4-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 129467405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).