(1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C21H18F3NO4S — CID 11328053

IUPAC(1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SC(c1ccc(F)cc1)c1ccc(F)cc1)[C@]2(F)C(=O)O
InChIInChI=1S/C21H18F3NO4S/c22-12-5-1-10(2-6-12)16(11-3-7-13(23)8-4-11)30-15-9-14-17(20(14,24)18(26)27)21(15,25)19(28)29/h1-8,14-17H,9,25H2,(H,26,27)(H,28,29)/t14-,15-,17+,20-,21+/m1/s1
InChIKeyXEWYNRDIZZAPID-NROPHMHMSA-N
MW437.44 g/mol
LogP3.38
Rot. Bonds6

About (1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 11328053) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is (1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID11328053
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name(1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SC(c1ccc(F)cc1)c1ccc(F)cc1)[C@]2(F)C(=O)O
InChIInChI=1S/C21H18F3NO4S/c22-12-5-1-10(2-6-12)16(11-3-7-13(23)8-4-11)30-15-9-14-17(20(14,24)18(26)27)21(15,25)19(28)29/h1-8,14-17H,9,25H2,(H,26,27)(H,28,29)/t14-,15-,17+,20-,21+/m1/s1
InChIKeyXEWYNRDIZZAPID-NROPHMHMSA-N
XLogP3.38
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 11328053) is (1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SC(c1ccc(F)cc1)c1ccc(F)cc1)[C@]2(F)C(=O)O.
What is the InChIKey of (1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is XEWYNRDIZZAPID-NROPHMHMSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c22-12-5-1-10(2-6-12)16(11-3-7-13(23)8-4-11)30-15-9-14-17(20(14,24)18(26)27)21(15,25)19(28)29/h1-8,14-17H,9,25H2,(H,26,27)(H,28,29)/t14-,15-,17+,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 437.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 11328053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).