2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid

C16H26N8O8S2 — CID 158963136

IUPAC2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid
SMILESNCC(=O)O.O=C(CN1CNC(=S)NC1)ON1C(=O)CCC1=O.O=C(O)CN1CNC(=S)NC1
InChIInChI=1S/C9H12N4O4S.C5H9N3O2S.C2H5NO2/c14-6-1-2-7(15)13(6)17-8(16)3-12-4-10-9(18)11-5-12;9-4(10)1-8-2-6-5(11)7-3-8;3-1-2(4)5/h1-5H2,(H2,10,11,18);1-3H2,(H,9,10)(H2,6,7,11);1,3H2,(H,4,5)
InChIKeyJMWIHSXBNMYKDZ-UHFFFAOYSA-N
MW522.57 g/mol
LogP-3.92
Rot. Bonds6

About 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid

2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid (PubChem CID 158963136) has the molecular formula C16H26N8O8S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid.

Molecular Properties

Compound Name2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid
PubChem CID158963136
Molecular FormulaC16H26N8O8S2
Molecular Weight522.57 g/mol
Exact Mass522.13
IUPAC Name2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid
SMILESNCC(=O)O.O=C(CN1CNC(=S)NC1)ON1C(=O)CCC1=O.O=C(O)CN1CNC(=S)NC1
InChIInChI=1S/C9H12N4O4S.C5H9N3O2S.C2H5NO2/c14-6-1-2-7(15)13(6)17-8(16)3-12-4-10-9(18)11-5-12;9-4(10)1-8-2-6-5(11)7-3-8;3-1-2(4)5/h1-5H2,(H2,10,11,18);1-3H2,(H,9,10)(H2,6,7,11);1,3H2,(H,4,5)
InChIKeyJMWIHSXBNMYKDZ-UHFFFAOYSA-N
XLogP-3.92
TPSA218.90 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 5-3.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid with MolForge

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Related Compounds

2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 88871185
2-[4,10-bis(carboxymethyl)-7-[2-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142372391
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 89197439
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536
3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoic acid
CID 121295380
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
(2,5-dioxopyrrolidin-1-yl) 4-phosphanylbutanoate
CID 88947162
tert-butyl carbamate;(2,5-dioxopyrrolidin-1-yl) 2-aminoacetate
CID 143366500
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078181

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid?
The IUPAC name of 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid (CID 158963136) is 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid.
What is the SMILES notation for 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid?
The canonical SMILES for 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid is NCC(=O)O.O=C(CN1CNC(=S)NC1)ON1C(=O)CCC1=O.O=C(O)CN1CNC(=S)NC1.
What is the InChIKey of 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid?
The InChIKey is JMWIHSXBNMYKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S.C5H9N3O2S.C2H5NO2/c14-6-1-2-7(15)13(6)17-8(16)3-12-4-10-9(18)11-5-12;9-4(10)1-8-2-6-5(11)7-3-8;3-1-2(4)5/h1-5H2,(H2,10,11,18);1-3H2,(H,9,10)(H2,6,7,11);1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid?
2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid has a molecular weight of 522.57 g/mol, XLogP of -3.92, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;(2,5-dioxopyrrolidin-1-yl) 2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetate;2-(4-sulfanylidene-1,3,5-triazinan-1-yl)acetic acid is sourced from PubChem (CID 158963136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).