(E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine

C14H24N4O9 — CID 69004109

IUPAC(E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
SMILESO=C(O)/C=C/C(=O)O.[H]/N=C(\N)N(C)CC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C10H20N4O5.C4H4O4/c1-13(10(11)12)3-7(17)14-2-6(16)9(19)8(18)5(14)4-15;5-3(6)1-2-4(7)8/h5-6,8-9,15-16,18-19H,2-4H2,1H3,(H3,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+/t5-,6-,8-,9-;/m1./s1
InChIKeyROPBOBDLPOXKJH-GPCULWDDSA-N
MW392.37 g/mol
LogP-4.19
Rot. Bonds5

About (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine

(E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine (PubChem CID 69004109) has the molecular formula C14H24N4O9 and a molecular weight of 392.37 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
PubChem CID69004109
Molecular FormulaC14H24N4O9
Molecular Weight392.37 g/mol
Exact Mass392.15
IUPAC Name(E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
SMILESO=C(O)/C=C/C(=O)O.[H]/N=C(\N)N(C)CC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C10H20N4O5.C4H4O4/c1-13(10(11)12)3-7(17)14-2-6(16)9(19)8(18)5(14)4-15;5-3(6)1-2-4(7)8/h5-6,8-9,15-16,18-19H,2-4H2,1H3,(H3,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+/t5-,6-,8-,9-;/m1./s1
InChIKeyROPBOBDLPOXKJH-GPCULWDDSA-N
XLogP-4.19
TPSA228.94 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 5-4.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine (CID 69004109) is (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine is O=C(O)/C=C/C(=O)O.[H]/N=C(\N)N(C)CC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
The InChIKey is ROPBOBDLPOXKJH-GPCULWDDSA-N. The full InChI is InChI=1S/C10H20N4O5.C4H4O4/c1-13(10(11)12)3-7(17)14-2-6(16)9(19)8(18)5(14)4-15;5-3(6)1-2-4(7)8/h5-6,8-9,15-16,18-19H,2-4H2,1H3,(H3,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+/t5-,6-,8-,9-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
(E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine has a molecular weight of 392.37 g/mol, XLogP of -4.19, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine is sourced from PubChem (CID 69004109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).