3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid

C25H30N2O4 — CID 22215711

IUPAC3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid
SMILESCN1C(=O)[C@](CCC(=O)O)(Cc2ccccc2)N(C(=O)c2ccccc2)[C@H]1C(C)(C)C
InChIInChI=1S/C25H30N2O4/c1-24(2,3)22-26(4)23(31)25(16-15-20(28)29,17-18-11-7-5-8-12-18)27(22)21(30)19-13-9-6-10-14-19/h5-14,22H,15-17H2,1-4H3,(H,28,29)/t22-,25-/m0/s1
InChIKeyNJLMEUNDPIJBFY-DHLKQENFSA-N
MW422.53 g/mol
LogP3.82
Rot. Bonds6

About 3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid

3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid (PubChem CID 22215711) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid
PubChem CID22215711
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid
SMILESCN1C(=O)[C@](CCC(=O)O)(Cc2ccccc2)N(C(=O)c2ccccc2)[C@H]1C(C)(C)C
InChIInChI=1S/C25H30N2O4/c1-24(2,3)22-26(4)23(31)25(16-15-20(28)29,17-18-11-7-5-8-12-18)27(22)21(30)19-13-9-6-10-14-19/h5-14,22H,15-17H2,1-4H3,(H,28,29)/t22-,25-/m0/s1
InChIKeyNJLMEUNDPIJBFY-DHLKQENFSA-N
XLogP3.82
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid?
The IUPAC name of 3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid (CID 22215711) is 3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid?
The canonical SMILES for 3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid is CN1C(=O)[C@](CCC(=O)O)(Cc2ccccc2)N(C(=O)c2ccccc2)[C@H]1C(C)(C)C.
What is the InChIKey of 3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid?
The InChIKey is NJLMEUNDPIJBFY-DHLKQENFSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-24(2,3)22-26(4)23(31)25(16-15-20(28)29,17-18-11-7-5-8-12-18)27(22)21(30)19-13-9-6-10-14-19/h5-14,22H,15-17H2,1-4H3,(H,28,29)/t22-,25-/m0/s1.
What are the key properties of 3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid?
3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid has a molecular weight of 422.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-3-benzoyl-4-benzyl-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]propanoic acid is sourced from PubChem (CID 22215711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).