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

C17H24N2O4S3 — CID 20577798

IUPAC(2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
SMILESCCCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C17H24N2O4S3/c1-4-5-6-9-24-17-18-13-8-7-12(10-14(13)25-17)26(22,23)19-15(11(2)3)16(20)21/h7-8,10-11,15,19H,4-6,9H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyYJVAFFYFBZVQPW-OAHLLOKOSA-N
MW416.59 g/mol
LogP3.97
Rot. Bonds10

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

(2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid (PubChem CID 20577798) has the molecular formula C17H24N2O4S3 and a molecular weight of 416.59 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
PubChem CID20577798
Molecular FormulaC17H24N2O4S3
Molecular Weight416.59 g/mol
Exact Mass416.09
IUPAC Name(2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
SMILESCCCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C17H24N2O4S3/c1-4-5-6-9-24-17-18-13-8-7-12(10-14(13)25-17)26(22,23)19-15(11(2)3)16(20)21/h7-8,10-11,15,19H,4-6,9H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyYJVAFFYFBZVQPW-OAHLLOKOSA-N
XLogP3.97
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic 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 (2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid (CID 20577798) is (2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid is CCCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1.
What is the InChIKey of (2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
The InChIKey is YJVAFFYFBZVQPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O4S3/c1-4-5-6-9-24-17-18-13-8-7-12(10-14(13)25-17)26(22,23)19-15(11(2)3)16(20)21/h7-8,10-11,15,19H,4-6,9H2,1-3H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid has a molecular weight of 416.59 g/mol, XLogP of 3.97, 10 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-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 20577798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).