(2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid

C20H20N2O6 — CID 2147192

IUPAC(2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid
SMILESO=C(O)C[C@@H](NC[C@H](O)CON=C1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H20N2O6/c23-12(10-21-17(20(26)27)9-18(24)25)11-28-22-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-8,12,17,21,23H,9-11H2,(H,24,25)(H,26,27)/t12-,17+/m0/s1
InChIKeyQJFIMXKNKTZMBQ-YVEFUNNKSA-N
MW384.39 g/mol
LogP1.31
Rot. Bonds9

About (2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid

(2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid (PubChem CID 2147192) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid
PubChem CID2147192
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid
SMILESO=C(O)C[C@@H](NC[C@H](O)CON=C1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H20N2O6/c23-12(10-21-17(20(26)27)9-18(24)25)11-28-22-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-8,12,17,21,23H,9-11H2,(H,24,25)(H,26,27)/t12-,17+/m0/s1
InChIKeyQJFIMXKNKTZMBQ-YVEFUNNKSA-N
XLogP1.31
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid (CID 2147192) is (2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid is O=C(O)C[C@@H](NC[C@H](O)CON=C1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid?
The InChIKey is QJFIMXKNKTZMBQ-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H20N2O6/c23-12(10-21-17(20(26)27)9-18(24)25)11-28-22-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-8,12,17,21,23H,9-11H2,(H,24,25)(H,26,27)/t12-,17+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid?
(2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid has a molecular weight of 384.39 g/mol, XLogP of 1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid is sourced from PubChem (CID 2147192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).