(5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione

C19H24N2O4 — CID 100632219

IUPAC(5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione
SMILESC#CC[C@@H]1NC(=O)N(C[C@H](O)COc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C19H24N2O4/c1-5-6-16-17(23)21(18(24)20-16)11-14(22)12-25-15-9-7-13(8-10-15)19(2,3)4/h1,7-10,14,16,22H,6,11-12H2,2-4H3,(H,20,24)/t14-,16-/m0/s1
InChIKeyCECSTOWFJBUUTO-HOCLYGCPSA-N
MW344.41 g/mol
LogP1.67
Rot. Bonds6

About (5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione

(5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione (PubChem CID 100632219) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione
PubChem CID100632219
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione
SMILESC#CC[C@@H]1NC(=O)N(C[C@H](O)COc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C19H24N2O4/c1-5-6-16-17(23)21(18(24)20-16)11-14(22)12-25-15-9-7-13(8-10-15)19(2,3)4/h1,7-10,14,16,22H,6,11-12H2,2-4H3,(H,20,24)/t14-,16-/m0/s1
InChIKeyCECSTOWFJBUUTO-HOCLYGCPSA-N
XLogP1.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-5-propylimidazolidine-2,4-dione
CID 42942556
(5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione
CID 100714016
(5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570548
(5R)-3-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570526
(5S)-3-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570523
5-benzyl-3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]imidazolidine-2,4-dione
CID 17489169
3-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 18086921
3-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 55410209
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 51222984
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
3-[3-[4-[2-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 2884368
3-[(2S)-3-[4-[2-[4-[(2R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 92853467

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione (CID 100632219) is (5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione is C#CC[C@@H]1NC(=O)N(C[C@H](O)COc2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of (5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione?
The InChIKey is CECSTOWFJBUUTO-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-5-6-16-17(23)21(18(24)20-16)11-14(22)12-25-15-9-7-13(8-10-15)19(2,3)4/h1,7-10,14,16,22H,6,11-12H2,2-4H3,(H,20,24)/t14-,16-/m0/s1.
What are the key properties of (5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione?
(5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione has a molecular weight of 344.41 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione is sourced from PubChem (CID 100632219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).