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

C14H26N4O10 — CID 69024624

IUPAC2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
SMILESO=C(O)CC(O)C(=O)O.[H]/N=C(\N)N(C)CC(=O)N1C[C@H](O)[C@@H](O)[C@@H](O)C1CO
InChIInChI=1S/C10H20N4O5.C4H6O5/c1-13(10(11)12)3-7(17)14-2-6(16)9(19)8(18)5(14)4-15;5-2(4(8)9)1-3(6)7/h5-6,8-9,15-16,18-19H,2-4H2,1H3,(H3,11,12);2,5H,1H2,(H,6,7)(H,8,9)/t5?,6-,8-,9+;/m0./s1
InChIKeyVEYOCOZPHJWRIR-PDVNAFSWSA-N
MW410.38 g/mol
LogP-5.00
Rot. Bonds6

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

2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine (PubChem CID 69024624) has the molecular formula C14H26N4O10 and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
PubChem CID69024624
Molecular FormulaC14H26N4O10
Molecular Weight410.38 g/mol
Exact Mass410.16
IUPAC Name2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
SMILESO=C(O)CC(O)C(=O)O.[H]/N=C(\N)N(C)CC(=O)N1C[C@H](O)[C@@H](O)[C@@H](O)C1CO
InChIInChI=1S/C10H20N4O5.C4H6O5/c1-13(10(11)12)3-7(17)14-2-6(16)9(19)8(18)5(14)4-15;5-2(4(8)9)1-3(6)7/h5-6,8-9,15-16,18-19H,2-4H2,1H3,(H3,11,12);2,5H,1H2,(H,6,7)(H,8,9)/t5?,6-,8-,9+;/m0./s1
InChIKeyVEYOCOZPHJWRIR-PDVNAFSWSA-N
XLogP-5.00
TPSA249.17 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 5-5.00
H-Bond Donors ≤ 59
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 2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
The IUPAC name of 2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine (CID 69024624) is 2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine.
What is the SMILES notation for 2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
The canonical SMILES for 2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine is O=C(O)CC(O)C(=O)O.[H]/N=C(\N)N(C)CC(=O)N1C[C@H](O)[C@@H](O)[C@@H](O)C1CO.
What is the InChIKey of 2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
The InChIKey is VEYOCOZPHJWRIR-PDVNAFSWSA-N. The full InChI is InChI=1S/C10H20N4O5.C4H6O5/c1-13(10(11)12)3-7(17)14-2-6(16)9(19)8(18)5(14)4-15;5-2(4(8)9)1-3(6)7/h5-6,8-9,15-16,18-19H,2-4H2,1H3,(H3,11,12);2,5H,1H2,(H,6,7)(H,8,9)/t5?,6-,8-,9+;/m0./s1.
What are the key properties of 2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine has a molecular weight of 410.38 g/mol, XLogP of -5.00, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;1-methyl-1-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine is sourced from PubChem (CID 69024624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).