(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid

C28H56N2O5 — CID 141133429

IUPAC(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid
SMILESCCCCCCCCCCCCO[C@@H](C(=O)O)[C@@H](OCCCCCCCCCCCC)C(=O)NN
InChIInChI=1S/C28H56N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-34-25(27(31)30-29)26(28(32)33)35-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,29H2,1-2H3,(H,30,31)(H,32,33)/t25-,26-/m1/s1
InChIKeyVTIAJSICRCQFKL-CLJLJLNGSA-N
MW500.77 g/mol
LogP6.67
Rot. Bonds27

About (2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid

(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid (PubChem CID 141133429) has the molecular formula C28H56N2O5 and a molecular weight of 500.77 g/mol. Its IUPAC name is (2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid
PubChem CID141133429
Molecular FormulaC28H56N2O5
Molecular Weight500.77 g/mol
Exact Mass500.42
IUPAC Name(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid
SMILESCCCCCCCCCCCCO[C@@H](C(=O)O)[C@@H](OCCCCCCCCCCCC)C(=O)NN
InChIInChI=1S/C28H56N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-34-25(27(31)30-29)26(28(32)33)35-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,29H2,1-2H3,(H,30,31)(H,32,33)/t25-,26-/m1/s1
InChIKeyVTIAJSICRCQFKL-CLJLJLNGSA-N
XLogP6.67
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-octoxybutanehydrazide
CID 55213016
N,N'-bis(2-aminoethyl)-2,3-dioctoxybutanediamide
CID 145374873
2-hexoxy-3-methoxypropanehydrazide
CID 103229247
(2S)-2-heptoxypropanoic acid
CID 22301798
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
2-butoxy-3,5-dihydroxyhexanoic acid
CID 88610477
2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid
CID 129077500
2-butoxy-3-hydroxybutanoic acid
CID 57027353
2-ethoxy-2-undecoxyacetic acid
CID 122610994
2-ethoxy-2-octoxyacetic acid
CID 122612440
henicosyl N-aminocarbamate
CID 174861039
octyl N-aminocarbamate
CID 129323256

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid (CID 141133429) is (2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid is CCCCCCCCCCCCO[C@@H](C(=O)O)[C@@H](OCCCCCCCCCCCC)C(=O)NN.
What is the InChIKey of (2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid?
The InChIKey is VTIAJSICRCQFKL-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H56N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-34-25(27(31)30-29)26(28(32)33)35-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,29H2,1-2H3,(H,30,31)(H,32,33)/t25-,26-/m1/s1.
What are the key properties of (2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid?
(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid has a molecular weight of 500.77 g/mol, XLogP of 6.67, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid is sourced from PubChem (CID 141133429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).