(2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid

C26H23NO6S — CID 66670836

IUPAC(2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1[S@](=O)OCC[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H23NO6S/c28-24(29)26(16-18-8-2-1-3-9-18)14-15-33-34(31)27(26)25(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,14-17H2,(H,28,29)/t26-,34-/m1/s1
InChIKeyKBWDZYADNCOPDP-OOXUFLSTSA-N
MW477.54 g/mol
LogP4.30
Rot. Bonds5

About (2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid

(2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid (PubChem CID 66670836) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid
PubChem CID66670836
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name(2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1[S@](=O)OCC[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H23NO6S/c28-24(29)26(16-18-8-2-1-3-9-18)14-15-33-34(31)27(26)25(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,14-17H2,(H,28,29)/t26-,34-/m1/s1
InChIKeyKBWDZYADNCOPDP-OOXUFLSTSA-N
XLogP4.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (2S,4S)-2-oxooxathiazinane-3,4-dicarboxylate
CID 66670917
(3aS,6aR)-5-(9H-fluoren-9-ylmethoxycarbonyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrole-3a-carboxylic acid
CID 155820155
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
9-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxa-9-azaspiro[4.5]decane-10-carboxylic acid
CID 154577043
3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate
CID 138965943
4-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167725398
8-(9H-fluoren-9-ylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 1268221
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 154814384
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
3-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinan-3-ium-4-carboxylic acid
CID 87099004
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid?
The IUPAC name of (2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid (CID 66670836) is (2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid?
The canonical SMILES for (2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid is O=C(OCC1c2ccccc2-c2ccccc21)N1[S@](=O)OCC[C@@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid?
The InChIKey is KBWDZYADNCOPDP-OOXUFLSTSA-N. The full InChI is InChI=1S/C26H23NO6S/c28-24(29)26(16-18-8-2-1-3-9-18)14-15-33-34(31)27(26)25(30)32-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,14-17H2,(H,28,29)/t26-,34-/m1/s1.
What are the key properties of (2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid?
(2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid has a molecular weight of 477.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-2-oxooxathiazinane-4-carboxylic acid is sourced from PubChem (CID 66670836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).