(2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid

C22H28ClNO5S — CID 67012395

IUPAC(2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid
SMILESCc1sc(C(=O)O)c2c1[C@H]1[C@@H](C2)C1(C)C.NCc1ccc(OC[C@H](O)CO)cc1Cl
InChIInChI=1S/C12H14O2S.C10H14ClNO3/c1-5-8-6(10(15-5)11(13)14)4-7-9(8)12(7,2)3;11-10-3-9(2-1-7(10)4-12)15-6-8(14)5-13/h7,9H,4H2,1-3H3,(H,13,14);1-3,8,13-14H,4-6,12H2/t7-,9-;8-/m11/s1
InChIKeyQXAJSSLBYFHAIA-XXIJYSMUSA-N
MW453.99 g/mol
LogP3.58
Rot. Bonds6

About (2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid

(2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid (PubChem CID 67012395) has the molecular formula C22H28ClNO5S and a molecular weight of 453.99 g/mol. Its IUPAC name is (2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid
PubChem CID67012395
Molecular FormulaC22H28ClNO5S
Molecular Weight453.99 g/mol
Exact Mass453.14
IUPAC Name(2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid
SMILESCc1sc(C(=O)O)c2c1[C@H]1[C@@H](C2)C1(C)C.NCc1ccc(OC[C@H](O)CO)cc1Cl
InChIInChI=1S/C12H14O2S.C10H14ClNO3/c1-5-8-6(10(15-5)11(13)14)4-7-9(8)12(7,2)3;11-10-3-9(2-1-7(10)4-12)15-6-8(14)5-13/h7,9H,4H2,1-3H3,(H,13,14);1-3,8,13-14H,4-6,12H2/t7-,9-;8-/m11/s1
InChIKeyQXAJSSLBYFHAIA-XXIJYSMUSA-N
XLogP3.58
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid?
The IUPAC name of (2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid (CID 67012395) is (2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid.
What is the SMILES notation for (2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid?
The canonical SMILES for (2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid is Cc1sc(C(=O)O)c2c1[C@H]1[C@@H](C2)C1(C)C.NCc1ccc(OC[C@H](O)CO)cc1Cl.
What is the InChIKey of (2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid?
The InChIKey is QXAJSSLBYFHAIA-XXIJYSMUSA-N. The full InChI is InChI=1S/C12H14O2S.C10H14ClNO3/c1-5-8-6(10(15-5)11(13)14)4-7-9(8)12(7,2)3;11-10-3-9(2-1-7(10)4-12)15-6-8(14)5-13/h7,9H,4H2,1-3H3,(H,13,14);1-3,8,13-14H,4-6,12H2/t7-,9-;8-/m11/s1.
What are the key properties of (2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid?
(2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid has a molecular weight of 453.99 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(aminomethyl)-3-chlorophenoxy]propane-1,2-diol;(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxylic acid is sourced from PubChem (CID 67012395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).