3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C11H17N3O6 — CID 171919159

IUPAC3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CN1CC(=O)NC1=O)C(=O)O
InChIInChI=1S/C11H17N3O6/c1-11(2,3)20-10(19)12-6(8(16)17)4-14-5-7(15)13-9(14)18/h6H,4-5H2,1-3H3,(H,12,19)(H,16,17)(H,13,15,18)
InChIKeyDEIOJACJFQNCAX-UHFFFAOYSA-N
MW287.27 g/mol
LogP-0.48
Rot. Bonds4

About 3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 171919159) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID171919159
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CN1CC(=O)NC1=O)C(=O)O
InChIInChI=1S/C11H17N3O6/c1-11(2,3)20-10(19)12-6(8(16)17)4-14-5-7(15)13-9(14)18/h6H,4-5H2,1-3H3,(H,12,19)(H,16,17)(H,13,15,18)
InChIKeyDEIOJACJFQNCAX-UHFFFAOYSA-N
XLogP-0.48
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-Dioxoimidazolidin-1-yl)alanine
CID 3035628
3-(2-Amino-propionyl)-1-methyl-2-oxo-imidazolidine-4-carboxylic acid
CID 44331737
(R)-3-acetamido-2-(tert-butoxycarbonylamino)propanoic acid
CID 45270113
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 117608244
(2S)-2-[4-(Boc-amino)-2-oxo-1-pyrrolidinyl]propanoic acid
CID 134817307
1,4-Di-tert-butyl 2-oxoimidazolidine-1,4-dicarboxylate
CID 122155788
3-(Acetylamino)-N-Boc-L-alanine
CID 24812567
tert-butyl (4S)-4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 11695642
tert-butyl (4S)-4-[(methylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 135036918
tert-butyl (2R)-3-(2,2-dimethyl-5-oxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162406394
2-Acetamido-3-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoic acid
CID 64581905
1-Methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)imidazolidine-4-carboxylic acid
CID 178868225

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 171919159) is 3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CN1CC(=O)NC1=O)C(=O)O.
What is the InChIKey of 3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DEIOJACJFQNCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-11(2,3)20-10(19)12-6(8(16)17)4-14-5-7(15)13-9(14)18/h6H,4-5H2,1-3H3,(H,12,19)(H,16,17)(H,13,15,18).
What are the key properties of 3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 287.27 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxoimidazolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 171919159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).