(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C21H20FNO4S — CID 11475103

IUPAC(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SCc1ccccc1-c1ccccc1)[C@]2(F)C(=O)O
InChIInChI=1S/C21H20FNO4S/c22-20(18(24)25)15-10-16(21(23,17(15)20)19(26)27)28-11-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9,15-17H,10-11,23H2,(H,24,25)(H,26,27)/t15-,16-,17+,20-,21+/m1/s1
InChIKeyZYKJJWCFDLRIGS-ZUKOONMSSA-N
MW401.46 g/mol
LogP3.18
Rot. Bonds6

About (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 11475103) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID11475103
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SCc1ccccc1-c1ccccc1)[C@]2(F)C(=O)O
InChIInChI=1S/C21H20FNO4S/c22-20(18(24)25)15-10-16(21(23,17(15)20)19(26)27)28-11-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9,15-17H,10-11,23H2,(H,24,25)(H,26,27)/t15-,16-,17+,20-,21+/m1/s1
InChIKeyZYKJJWCFDLRIGS-ZUKOONMSSA-N
XLogP3.18
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.18
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-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 11475103) is (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1SCc1ccccc1-c1ccccc1)[C@]2(F)C(=O)O.
What is the InChIKey of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is ZYKJJWCFDLRIGS-ZUKOONMSSA-N. The full InChI is InChI=1S/C21H20FNO4S/c22-20(18(24)25)15-10-16(21(23,17(15)20)19(26)27)28-11-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9,15-17H,10-11,23H2,(H,24,25)(H,26,27)/t15-,16-,17+,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 3.18, 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-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 11475103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).