(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate

C12H20N3O8- — CID 131738797

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[H]/N=C(\N)N(C)CC(=O)OCC
InChIInChI=1S/C6H13N3O2.C6H8O6/c1-3-11-5(10)4-9(2)6(7)8;7-1-2(8)5-3(9)4(10)6(11)12-5/h3-4H2,1-2H3,(H3,7,8);2,5,7-10H,1H2/p-1/t;2-,5+/m.0/s1
InChIKeyYAYZDGPKRGIOSD-MGMRMFRLSA-M
MW334.31 g/mol
LogP-3.23
Rot. Bonds5

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 131738797) has the molecular formula C12H20N3O8- and a molecular weight of 334.31 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID131738797
Molecular FormulaC12H20N3O8-
Molecular Weight334.31 g/mol
Exact Mass334.13
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[H]/N=C(\N)N(C)CC(=O)OCC
InChIInChI=1S/C6H13N3O2.C6H8O6/c1-3-11-5(10)4-9(2)6(7)8;7-1-2(8)5-3(9)4(10)6(11)12-5/h3-4H2,1-2H3,(H3,7,8);2,5,7-10H,1H2/p-1/t;2-,5+/m.0/s1
InChIKeyYAYZDGPKRGIOSD-MGMRMFRLSA-M
XLogP-3.23
TPSA189.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 5-3.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Trimethylazaniumyl)acetate--hex-1-enofuranos-3-ulose (1/1)
CID 138398325
Betaine L-ascorbate
CID 54693466
(2R)-3-hydroxy-2-[(1S)-1-hydroxy-2-oxonioethyl]-5-oxo-2H-furan-4-olate;2-(trimethylazaniumyl)acetate
CID 170843947
2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54702836
trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate
CID 54749361
2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate
CID 68932761
2-[carbamimidoyl(methyl)amino]acetic acid;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 76215476
[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate
CID 122594248
bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
CID 158123863
2-amino-3-methyl-4H-imidazol-5-one;(2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54688804
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid
CID 54728116
carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate
CID 54737268

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate (CID 131738797) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate is O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[H]/N=C(\N)N(C)CC(=O)OCC.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is YAYZDGPKRGIOSD-MGMRMFRLSA-M. The full InChI is InChI=1S/C6H13N3O2.C6H8O6/c1-3-11-5(10)4-9(2)6(7)8;7-1-2(8)5-3(9)4(10)6(11)12-5/h3-4H2,1-2H3,(H3,7,8);2,5,7-10H,1H2/p-1/t;2-,5+/m.0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 334.31 g/mol, XLogP of -3.23, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;ethyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 131738797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).