(2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H25NO9 — CID 118290191

IUPAC(2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(NCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H25NO9/c25-17-18(26)20(21(28)29)33-22(19(17)27)31-10-9-24-23(30)32-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-20,22,25-27H,9-11H2,(H,24,30)(H,28,29)/t17-,18-,19+,20-,22+/m0/s1
InChIKeyXVTRQDVTYXDIGF-SXFAUFNYSA-N
MW459.45 g/mol
LogP0.43
Rot. Bonds7

About (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 118290191) has the molecular formula C23H25NO9 and a molecular weight of 459.45 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID118290191
Molecular FormulaC23H25NO9
Molecular Weight459.45 g/mol
Exact Mass459.15
IUPAC Name(2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(NCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H25NO9/c25-17-18(26)20(21(28)29)33-22(19(17)27)31-10-9-24-23(30)32-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-20,22,25-27H,9-11H2,(H,24,30)(H,28,29)/t17-,18-,19+,20-,22+/m0/s1
InChIKeyXVTRQDVTYXDIGF-SXFAUFNYSA-N
XLogP0.43
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[1,7-dioxo-4-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-1,7-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]heptan-4-yl]carbamate
CID 11446109
9H-fluoren-9-ylmethyl N-[2-(2-aminoethoxy)ethyl]carbamate;hydrochloride
CID 2756222
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate;hydrochloride
CID 11648094
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134528524
9H-fluoren-9-ylmethyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 17039577
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;hydrochloride
CID 18356260
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 135271738
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]ethoxy]ethoxycarbonylamino]acetic acid
CID 58108393

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 118290191) is (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(NCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XVTRQDVTYXDIGF-SXFAUFNYSA-N. The full InChI is InChI=1S/C23H25NO9/c25-17-18(26)20(21(28)29)33-22(19(17)27)31-10-9-24-23(30)32-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-20,22,25-27H,9-11H2,(H,24,30)(H,28,29)/t17-,18-,19+,20-,22+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 459.45 g/mol, XLogP of 0.43, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118290191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).