methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate

C11H18N4O5 — CID 21357542

IUPACmethyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(=O)CN1C(=O)NC(CN)C1=O
InChIInChI=1S/C11H18N4O5/c1-6(10(18)20-2)4-13-8(16)5-15-9(17)7(3-12)14-11(15)19/h6-7H,3-5,12H2,1-2H3,(H,13,16)(H,14,19)
InChIKeyRORVCVGFJICNSU-UHFFFAOYSA-N
MW286.29 g/mol
LogP-2.21
Rot. Bonds6

About methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate

methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate (PubChem CID 21357542) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate
PubChem CID21357542
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Namemethyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(=O)CN1C(=O)NC(CN)C1=O
InChIInChI=1S/C11H18N4O5/c1-6(10(18)20-2)4-13-8(16)5-15-9(17)7(3-12)14-11(15)19/h6-7H,3-5,12H2,1-2H3,(H,13,16)(H,14,19)
InChIKeyRORVCVGFJICNSU-UHFFFAOYSA-N
XLogP-2.21
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate (CID 21357542) is methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate is COC(=O)C(C)CNC(=O)CN1C(=O)NC(CN)C1=O.
What is the InChIKey of methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate?
The InChIKey is RORVCVGFJICNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O5/c1-6(10(18)20-2)4-13-8(16)5-15-9(17)7(3-12)14-11(15)19/h6-7H,3-5,12H2,1-2H3,(H,13,16)(H,14,19).
What are the key properties of methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate?
methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate has a molecular weight of 286.29 g/mol, XLogP of -2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate is sourced from PubChem (CID 21357542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).