2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid

C14H22N2O6 — CID 134107579

IUPAC2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
SMILESCCOC(=O)CCN1C(=O)[C@H](CC(=O)O)N(CC(C)C)C1=O
InChIInChI=1S/C14H22N2O6/c1-4-22-12(19)5-6-15-13(20)10(7-11(17)18)16(14(15)21)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyHVZXVZOSSXCFDY-JTQLQIEISA-N
MW314.34 g/mol
LogP0.70
Rot. Bonds8

About 2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid

2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid (PubChem CID 134107579) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
PubChem CID134107579
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
SMILESCCOC(=O)CCN1C(=O)[C@H](CC(=O)O)N(CC(C)C)C1=O
InChIInChI=1S/C14H22N2O6/c1-4-22-12(19)5-6-15-13(20)10(7-11(17)18)16(14(15)21)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyHVZXVZOSSXCFDY-JTQLQIEISA-N
XLogP0.70
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.70
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

ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
CID 64835654
2-[(4S)-3-(2,6-dimethylhept-5-enyl)-1-ethyl-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 134107589
ethyl 3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 43242890
ethyl 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 15096137
ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
ethyl 3-[3-[(2-bromophenyl)methyl]-1-[8-[3-[(2-bromophenyl)methyl]-4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]octyl]-2,5-dioxoimidazolidin-4-yl]propanoate
CID 11578752
ethyl 2-[(4R)-3-benzyl-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]acetate
CID 95242706
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
2-[(4S)-1-(2-ethoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 134107553
ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
CID 11310404
2-[1-(4-ethoxy-4-oxobutanoyl)azetidin-3-yl]acetic acid
CID 64605378
ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
CID 121307903

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid (CID 134107579) is 2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid is CCOC(=O)CCN1C(=O)[C@H](CC(=O)O)N(CC(C)C)C1=O.
What is the InChIKey of 2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid?
The InChIKey is HVZXVZOSSXCFDY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O6/c1-4-22-12(19)5-6-15-13(20)10(7-11(17)18)16(14(15)21)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid?
2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid has a molecular weight of 314.34 g/mol, XLogP of 0.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-(3-ethoxy-3-oxopropyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetic acid is sourced from PubChem (CID 134107579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).