(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid

C15H20N2O4S3 — CID 10200307

IUPAC(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
SMILESCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C15H20N2O4S3/c1-4-7-22-15-16-11-6-5-10(8-12(11)23-15)24(20,21)17-13(9(2)3)14(18)19/h5-6,8-9,13,17H,4,7H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyOMAQXRWNXKICGG-CYBMUJFWSA-N
MW388.54 g/mol
LogP3.19
Rot. Bonds8

About (2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid

(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid (PubChem CID 10200307) has the molecular formula C15H20N2O4S3 and a molecular weight of 388.54 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
PubChem CID10200307
Molecular FormulaC15H20N2O4S3
Molecular Weight388.54 g/mol
Exact Mass388.06
IUPAC Name(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
SMILESCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C15H20N2O4S3/c1-4-7-22-15-16-11-6-5-10(8-12(11)23-15)24(20,21)17-13(9(2)3)14(18)19/h5-6,8-9,13,17H,4,7H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyOMAQXRWNXKICGG-CYBMUJFWSA-N
XLogP3.19
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid (CID 10200307) is (2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid is CCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1.
What is the InChIKey of (2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The InChIKey is OMAQXRWNXKICGG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O4S3/c1-4-7-22-15-16-11-6-5-10(8-12(11)23-15)24(20,21)17-13(9(2)3)14(18)19/h5-6,8-9,13,17H,4,7H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid has a molecular weight of 388.54 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 10200307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).