(1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C14H15NO4S — CID 102493755

IUPAC(1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C14H15NO4S/c15-14(13(18)19)6-8(9-10(11(9)14)12(16)17)20-7-4-2-1-3-5-7/h1-5,8-11H,6,15H2,(H,16,17)(H,18,19)/t8-,9+,10+,11-,14+/m1/s1
InChIKeyQMTVYANBFIIHRR-SLVJWFQDSA-N
MW293.34 g/mol
LogP1.28
Rot. Bonds4

About (1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 102493755) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is (1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID102493755
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name(1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C14H15NO4S/c15-14(13(18)19)6-8(9-10(11(9)14)12(16)17)20-7-4-2-1-3-5-7/h1-5,8-11H,6,15H2,(H,16,17)(H,18,19)/t8-,9+,10+,11-,14+/m1/s1
InChIKeyQMTVYANBFIIHRR-SLVJWFQDSA-N
XLogP1.28
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 102493755) is (1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid is N[C@@]1(C(=O)O)C[C@@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@@H]21.
What is the InChIKey of (1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is QMTVYANBFIIHRR-SLVJWFQDSA-N. The full InChI is InChI=1S/C14H15NO4S/c15-14(13(18)19)6-8(9-10(11(9)14)12(16)17)20-7-4-2-1-3-5-7/h1-5,8-11H,6,15H2,(H,16,17)(H,18,19)/t8-,9+,10+,11-,14+/m1/s1.
What are the key properties of (1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 102493755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).