[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

C17H19Cl2N3O5 — CID 8657607

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H19Cl2N3O5/c1-9(14(24)20-12-8-10(18)4-5-11(12)19)27-13(23)6-7-22-15(25)17(2,3)21-16(22)26/h4-5,8-9H,6-7H2,1-3H3,(H,20,24)(H,21,26)/t9-/m0/s1
InChIKeyNQEWLUWYUKHZBU-VIFPVBQESA-N
MW416.26 g/mol
LogP2.58
Rot. Bonds6

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (PubChem CID 8657607) has the molecular formula C17H19Cl2N3O5 and a molecular weight of 416.26 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
PubChem CID8657607
Molecular FormulaC17H19Cl2N3O5
Molecular Weight416.26 g/mol
Exact Mass415.07
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H19Cl2N3O5/c1-9(14(24)20-12-8-10(18)4-5-11(12)19)27-13(23)6-7-22-15(25)17(2,3)21-16(22)26/h4-5,8-9H,6-7H2,1-3H3,(H,20,24)(H,21,26)/t9-/m0/s1
InChIKeyNQEWLUWYUKHZBU-VIFPVBQESA-N
XLogP2.58
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310190
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310189
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657602
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848170
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657857
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061243
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8565763
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553032
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703323
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703286
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657530
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657524

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (CID 8657607) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is C[C@H](OC(=O)CCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The InChIKey is NQEWLUWYUKHZBU-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19Cl2N3O5/c1-9(14(24)20-12-8-10(18)4-5-11(12)19)27-13(23)6-7-22-15(25)17(2,3)21-16(22)26/h4-5,8-9H,6-7H2,1-3H3,(H,20,24)(H,21,26)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate has a molecular weight of 416.26 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is sourced from PubChem (CID 8657607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).