3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid

C17H21N5O5 — CID 21257394

IUPAC3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CN1C(=O)NC(C)(c2ccc(/C=N/N)cc2)C1=O
InChIInChI=1S/C17H21N5O5/c1-10(7-14(24)25)20-13(23)9-22-15(26)17(2,21-16(22)27)12-5-3-11(4-6-12)8-19-18/h3-6,8,10H,7,9,18H2,1-2H3,(H,20,23)(H,21,27)(H,24,25)/b19-8+
InChIKeyGQLYEBYDECSNSS-UFWORHAWSA-N
MW375.39 g/mol
LogP-0.27
Rot. Bonds7

About 3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid

3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid (PubChem CID 21257394) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
PubChem CID21257394
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CN1C(=O)NC(C)(c2ccc(/C=N/N)cc2)C1=O
InChIInChI=1S/C17H21N5O5/c1-10(7-14(24)25)20-13(23)9-22-15(26)17(2,21-16(22)27)12-5-3-11(4-6-12)8-19-18/h3-6,8,10H,7,9,18H2,1-2H3,(H,20,23)(H,21,27)(H,24,25)/b19-8+
InChIKeyGQLYEBYDECSNSS-UFWORHAWSA-N
XLogP-0.27
TPSA154.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate
CID 70094561
3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67601161
N-[(2R)-butan-2-yl]-2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2705949
2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 2581518
(2R)-2-[[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
CID 119370203
N-[(2S)-butan-2-yl]-2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2705946
2-[(4R)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8625506
2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetic acid
CID 30054775
2-[(4R)-4-(4-aminophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 70246599
2-[(4S)-4-(4-aminophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 70246600
N-[(2R)-butan-2-yl]-2-[(4R)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2703220
N-[(2S)-3-methylbutan-2-yl]-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide
CID 7802579

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid (CID 21257394) is 3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)CN1C(=O)NC(C)(c2ccc(/C=N/N)cc2)C1=O.
What is the InChIKey of 3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid?
The InChIKey is GQLYEBYDECSNSS-UFWORHAWSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-10(7-14(24)25)20-13(23)9-22-15(26)17(2,21-16(22)27)12-5-3-11(4-6-12)8-19-18/h3-6,8,10H,7,9,18H2,1-2H3,(H,20,23)(H,21,27)(H,24,25)/b19-8+.
What are the key properties of 3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid?
3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid has a molecular weight of 375.39 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 21257394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).