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

C20H30N2O4S3 — CID 20577797

IUPAC(2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
SMILESCCCCCCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C20H30N2O4S3/c1-4-5-6-7-8-9-12-27-20-21-16-11-10-15(13-17(16)28-20)29(25,26)22-18(14(2)3)19(23)24/h10-11,13-14,18,22H,4-9,12H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyOSFKCUDIQBPGTJ-GOSISDBHSA-N
MW458.67 g/mol
LogP5.14
Rot. Bonds13

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

(2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid (PubChem CID 20577797) has the molecular formula C20H30N2O4S3 and a molecular weight of 458.67 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
PubChem CID20577797
Molecular FormulaC20H30N2O4S3
Molecular Weight458.67 g/mol
Exact Mass458.14
IUPAC Name(2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
SMILESCCCCCCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C20H30N2O4S3/c1-4-5-6-7-8-9-12-27-20-21-16-11-10-15(13-17(16)28-20)29(25,26)22-18(14(2)3)19(23)24/h10-11,13-14,18,22H,4-9,12H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyOSFKCUDIQBPGTJ-GOSISDBHSA-N
XLogP5.14
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid (CID 20577797) is (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid is CCCCCCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1.
What is the InChIKey of (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The InChIKey is OSFKCUDIQBPGTJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30N2O4S3/c1-4-5-6-7-8-9-12-27-20-21-16-11-10-15(13-17(16)28-20)29(25,26)22-18(14(2)3)19(23)24/h10-11,13-14,18,22H,4-9,12H2,1-3H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid has a molecular weight of 458.67 g/mol, XLogP of 5.14, 13 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-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 20577797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).