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

C12H21N3O8 — CID 54741796

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[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/t;2-,5+/m.0/s1
InChIKeyYAYZDGPKRGIOSD-MGMRMFRLSA-N
MW335.31 g/mol
LogP-2.03
Rot. Bonds5

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

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 54741796) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID54741796
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[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/t;2-,5+/m.0/s1
InChIKeyYAYZDGPKRGIOSD-MGMRMFRLSA-N
XLogP-2.03
TPSA186.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 5-2.03
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate (CID 54741796) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate is O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[H]/N=C(\N)N(C)CC(=O)OCC.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is YAYZDGPKRGIOSD-MGMRMFRLSA-N. 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/t;2-,5+/m.0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 335.31 g/mol, XLogP of -2.03, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 54741796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).