2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid

C21H21N5O6 — CID 70094371

IUPAC2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILES[H]/N=C(\N)N(C(=O)OCc1ccccc1)c1ccc(C2(C)NC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C21H21N5O6/c1-21(17(29)25(11-16(27)28)19(30)24-21)14-7-9-15(10-8-14)26(18(22)23)20(31)32-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H3,22,23)(H,24,30)(H,27,28)
InChIKeyHJUABGLIKKHJFT-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.57
Rot. Bonds6

About 2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid

2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid (PubChem CID 70094371) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
PubChem CID70094371
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILES[H]/N=C(\N)N(C(=O)OCc1ccccc1)c1ccc(C2(C)NC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C21H21N5O6/c1-21(17(29)25(11-16(27)28)19(30)24-21)14-7-9-15(10-8-14)26(18(22)23)20(31)32-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H3,22,23)(H,24,30)(H,27,28)
InChIKeyHJUABGLIKKHJFT-UHFFFAOYSA-N
XLogP1.57
TPSA166.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 135548201
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
(4-methylphenyl)methyl 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708264
3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67601159
3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 67601153
(4-propan-2-ylphenyl)methyl 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7709406
N,N-diethyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2575034
N-methyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-phenylacetamide
CID 2580426
N-benzyl-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propylacetamide
CID 46533735
2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetic acid
CID 30054775
(3,4-dichlorophenyl)methyl 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708848

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid (CID 70094371) is 2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid is [H]/N=C(\N)N(C(=O)OCc1ccccc1)c1ccc(C2(C)NC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid?
The InChIKey is HJUABGLIKKHJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-21(17(29)25(11-16(27)28)19(30)24-21)14-7-9-15(10-8-14)26(18(22)23)20(31)32-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H3,22,23)(H,24,30)(H,27,28).
What are the key properties of 2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid?
2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid has a molecular weight of 439.43 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 70094371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).