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

C19H24FNO4S — CID 11188201

IUPAC(1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(C)(C)c1ccc(CS[C@@H]2C[C@@H]3[C@H]([C@]2(N)C(=O)O)[C@@]3(F)C(=O)O)cc1
InChIInChI=1S/C19H24FNO4S/c1-17(2,3)11-6-4-10(5-7-11)9-26-13-8-12-14(18(12,20)15(22)23)19(13,21)16(24)25/h4-7,12-14H,8-9,21H2,1-3H3,(H,22,23)(H,24,25)/t12-,13-,14+,18-,19+/m1/s1
InChIKeyWAXVJANMVDSRSK-GOSIZQOLSA-N
MW381.47 g/mol
LogP2.81
Rot. Bonds5

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

(1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 11188201) has the molecular formula C19H24FNO4S and a molecular weight of 381.47 g/mol. Its IUPAC name is (1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID11188201
Molecular FormulaC19H24FNO4S
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name(1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(C)(C)c1ccc(CS[C@@H]2C[C@@H]3[C@H]([C@]2(N)C(=O)O)[C@@]3(F)C(=O)O)cc1
InChIInChI=1S/C19H24FNO4S/c1-17(2,3)11-6-4-10(5-7-11)9-26-13-8-12-14(18(12,20)15(22)23)19(13,21)16(24)25/h4-7,12-14H,8-9,21H2,1-3H3,(H,22,23)(H,24,25)/t12-,13-,14+,18-,19+/m1/s1
InChIKeyWAXVJANMVDSRSK-GOSIZQOLSA-N
XLogP2.81
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 11188201) is (1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)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-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is CC(C)(C)c1ccc(CS[C@@H]2C[C@@H]3[C@H]([C@]2(N)C(=O)O)[C@@]3(F)C(=O)O)cc1.
What is the InChIKey of (1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is WAXVJANMVDSRSK-GOSIZQOLSA-N. The full InChI is InChI=1S/C19H24FNO4S/c1-17(2,3)11-6-4-10(5-7-11)9-26-13-8-12-14(18(12,20)15(22)23)19(13,21)16(24)25/h4-7,12-14H,8-9,21H2,1-3H3,(H,22,23)(H,24,25)/t12-,13-,14+,18-,19+/m1/s1.
What are the key properties of (1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,3R,5R,6R)-2-amino-3-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 2.81, 5 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-[(4-tert-butylphenyl)methylsulfanyl]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 11188201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).