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

C21H21N5O6 — CID 135548201

IUPAC2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESCC1(c2ccc(/N=C(\N)NC(=O)OCc3ccccc3)cc2)NC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C21H21N5O6/c1-21(17(29)26(11-16(27)28)19(30)25-21)14-7-9-15(10-8-14)23-18(22)24-20(31)32-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,25,30)(H,27,28)(H3,22,23,24,31)
InChIKeyUOUVEVIWUCDZEG-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.41
Rot. Bonds6

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

2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid (PubChem CID 135548201) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
PubChem CID135548201
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESCC1(c2ccc(/N=C(\N)NC(=O)OCc3ccccc3)cc2)NC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C21H21N5O6/c1-21(17(29)26(11-16(27)28)19(30)25-21)14-7-9-15(10-8-14)23-18(22)24-20(31)32-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,25,30)(H,27,28)(H3,22,23,24,31)
InChIKeyUOUVEVIWUCDZEG-UHFFFAOYSA-N
XLogP1.41
TPSA163.42 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 ≤ 51.41
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

tert-butyl (3S)-3-[[2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoate
CID 135485894
2-[4-[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 70094371
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
3-[[2-[4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67601161
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
(5R)-5-methyl-5-(4-methylphenyl)-3-phenacylimidazolidine-2,4-dione
CID 2711028

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid (CID 135548201) is 2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid is CC1(c2ccc(/N=C(\N)NC(=O)OCc3ccccc3)cc2)NC(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid?
The InChIKey is UOUVEVIWUCDZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-21(17(29)26(11-16(27)28)19(30)25-21)14-7-9-15(10-8-14)23-18(22)24-20(31)32-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,25,30)(H,27,28)(H3,22,23,24,31).
What are the key properties of 2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid?
2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid has a molecular weight of 439.43 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[amino(phenylmethoxycarbonylamino)methylidene]amino]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 135548201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).