[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate

C21H29N3O5 — CID 9011112

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC(C)CC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)NCCc2ccccc2)C1=O
InChIInChI=1S/C21H29N3O5/c1-15(2)9-11-21(3)19(27)24(20(28)23-21)13-18(26)29-14-17(25)22-12-10-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,22,25)(H,23,28)/t21-/m0/s1
InChIKeyKOJYZGWTLZAFMM-NRFANRHFSA-N
MW403.48 g/mol
LogP1.64
Rot. Bonds10

About [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate

[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 9011112) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID9011112
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC(C)CC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)NCCc2ccccc2)C1=O
InChIInChI=1S/C21H29N3O5/c1-15(2)9-11-21(3)19(27)24(20(28)23-21)13-18(26)29-14-17(25)22-12-10-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,22,25)(H,23,28)/t21-/m0/s1
InChIKeyKOJYZGWTLZAFMM-NRFANRHFSA-N
XLogP1.64
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.64
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

[2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate
CID 8589230
N-[2-(4-methoxyphenyl)ethyl]-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 42898006
N-benzyl-2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180750
2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 7639817
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate
CID 8589186
[2-(N-methylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 9010927
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetate
CID 8589158
[2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 9011116
[2-(cyclopentylamino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 9011087
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 8507184
(5R)-3-benzyl-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 7180689
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7993678

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate (CID 9011112) is [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate is CC(C)CC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)NCCc2ccccc2)C1=O.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is KOJYZGWTLZAFMM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-15(2)9-11-21(3)19(27)24(20(28)23-21)13-18(26)29-14-17(25)22-12-10-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3,(H,22,25)(H,23,28)/t21-/m0/s1.
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 403.48 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 9011112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).