4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid

C23H23N4O6+ — CID 70024052

IUPAC4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC1NC(=O)[N+](CCC(NC(=O)OCc2ccccc2)C(=O)O)(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C23H22N4O6/c1-15-20(28)27(22(31)25-15,18-9-7-16(13-24)8-10-18)12-11-19(21(29)30)26-23(32)33-14-17-5-3-2-4-6-17/h2-10,15,19H,11-12,14H2,1H3,(H2-,25,26,29,30,31,32)/p+1
InChIKeyAHKMSQKTAZKYAQ-UHFFFAOYSA-O
MW451.46 g/mol
LogP2.27
Rot. Bonds8

About 4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid

4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 70024052) has the molecular formula C23H23N4O6+ and a molecular weight of 451.46 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID70024052
Molecular FormulaC23H23N4O6+
Molecular Weight451.46 g/mol
Exact Mass451.16
IUPAC Name4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC1NC(=O)[N+](CCC(NC(=O)OCc2ccccc2)C(=O)O)(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C23H22N4O6/c1-15-20(28)27(22(31)25-15,18-9-7-16(13-24)8-10-18)12-11-19(21(29)30)26-23(32)33-14-17-5-3-2-4-6-17/h2-10,15,19H,11-12,14H2,1H3,(H2-,25,26,29,30,31,32)/p+1
InChIKeyAHKMSQKTAZKYAQ-UHFFFAOYSA-O
XLogP2.27
TPSA145.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 70024337
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 10927357
(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
CID 66519993
(2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 139699976
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 70024052) is 4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid is CC1NC(=O)[N+](CCC(NC(=O)OCc2ccccc2)C(=O)O)(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is AHKMSQKTAZKYAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N4O6/c1-15-20(28)27(22(31)25-15,18-9-7-16(13-24)8-10-18)12-11-19(21(29)30)26-23(32)33-14-17-5-3-2-4-6-17/h2-10,15,19H,11-12,14H2,1H3,(H2-,25,26,29,30,31,32)/p+1.
What are the key properties of 4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid?
4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 451.46 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 70024052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).