[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate

C20H27N3O5 — CID 9061629

IUPAC[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)CCCN2C(=O)CN(C)C2=O)cc1
InChIInChI=1S/C20H27N3O5/c1-4-14(2)15-7-9-16(10-8-15)21-17(24)13-28-19(26)6-5-11-23-18(25)12-22(3)20(23)27/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,24)/t14-/m1/s1
InChIKeyORCLGHWUCNFRSP-CQSZACIVSA-N
MW389.45 g/mol
LogP2.36
Rot. Bonds9

About [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 9061629) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID9061629
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)CCCN2C(=O)CN(C)C2=O)cc1
InChIInChI=1S/C20H27N3O5/c1-4-14(2)15-7-9-16(10-8-15)21-17(24)13-28-19(26)6-5-11-23-18(25)12-22(3)20(23)27/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,24)/t14-/m1/s1
InChIKeyORCLGHWUCNFRSP-CQSZACIVSA-N
XLogP2.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.36
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

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671623
N-(4-methoxyphenyl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 8777093
N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 78807951
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8626531
N-(4-butylphenyl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 78808991
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 112779006
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061805
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061901
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800136
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-cyclopentylacetate
CID 2343770
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 3397154

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 9061629) is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate is CC[C@@H](C)c1ccc(NC(=O)COC(=O)CCCN2C(=O)CN(C)C2=O)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is ORCLGHWUCNFRSP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-4-14(2)15-7-9-16(10-8-15)21-17(24)13-28-19(26)6-5-11-23-18(25)12-22(3)20(23)27/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,24)/t14-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 389.45 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 9061629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).