2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C16H19NO4S — CID 67721176

IUPAC2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESNC1(C(=O)O)CC(SCCc2ccccc2)C2C(C(=O)O)C21
InChIInChI=1S/C16H19NO4S/c17-16(15(20)21)8-10(11-12(13(11)16)14(18)19)22-7-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8,17H2,(H,18,19)(H,20,21)
InChIKeyVADATAKLQJDKRR-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.46
Rot. Bonds6

About 2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 67721176) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID67721176
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESNC1(C(=O)O)CC(SCCc2ccccc2)C2C(C(=O)O)C21
InChIInChI=1S/C16H19NO4S/c17-16(15(20)21)8-10(11-12(13(11)16)14(18)19)22-7-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8,17H2,(H,18,19)(H,20,21)
InChIKeyVADATAKLQJDKRR-UHFFFAOYSA-N
XLogP1.46
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 10979251
(1R,2S,4S,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 71681826
(1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 11188201
diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 11223293
(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(4-fluorophenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 11233198
(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 11269393
(1R,2S,3R,5R,6R)-2-amino-3-[bis(4-fluorophenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 11328053
(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 11359728
diethyl (1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-(1-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 11463579
(1R,2S,3R,5R,6R)-2-amino-6-fluoro-3-[(2-phenylphenyl)methylsulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 11475103
2-Amino-4-(3-fluorophenyl)sulfinylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 67720637
2-Amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 67720730

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of 2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 67721176) is 2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is NC1(C(=O)O)CC(SCCc2ccccc2)C2C(C(=O)O)C21.
What is the InChIKey of 2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is VADATAKLQJDKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c17-16(15(20)21)8-10(11-12(13(11)16)14(18)19)22-7-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8,17H2,(H,18,19)(H,20,21).
What are the key properties of 2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-phenylethylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 67721176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).