[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate

C19H25N3O5 — CID 8958341

IUPAC[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)CCCN2C(=O)CN(C)C2=O)cc1
InChIInChI=1S/C19H25N3O5/c1-13-6-8-15(9-7-13)11-20-18(25)14(2)27-17(24)5-4-10-22-16(23)12-21(3)19(22)26/h6-9,14H,4-5,10-12H2,1-3H3,(H,20,25)/t14-/m0/s1
InChIKeyYYBNNBJSIPKDQG-AWEZNQCLSA-N
MW375.43 g/mol
LogP1.22
Rot. Bonds8

About [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 8958341) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID8958341
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)CCCN2C(=O)CN(C)C2=O)cc1
InChIInChI=1S/C19H25N3O5/c1-13-6-8-15(9-7-13)11-20-18(25)14(2)27-17(24)5-4-10-22-16(23)12-21(3)19(22)26/h6-9,14H,4-5,10-12H2,1-3H3,(H,20,25)/t14-/m0/s1
InChIKeyYYBNNBJSIPKDQG-AWEZNQCLSA-N
XLogP1.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958315
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958318
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061826
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 47095418
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310187
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 55422801
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061811
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940525
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958353
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 8570166
4-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[(3-methylphenyl)methyl]butanamide
CID 134003556
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 8958341) is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate is Cc1ccc(CNC(=O)[C@H](C)OC(=O)CCCN2C(=O)CN(C)C2=O)cc1.
What is the InChIKey of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is YYBNNBJSIPKDQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-13-6-8-15(9-7-13)11-20-18(25)14(2)27-17(24)5-4-10-22-16(23)12-21(3)19(22)26/h6-9,14H,4-5,10-12H2,1-3H3,(H,20,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 375.43 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 8958341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).