(2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid

C16H22N2O4S3 — CID 20577796

IUPAC(2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C16H22N2O4S3/c1-4-5-8-23-16-17-12-7-6-11(9-13(12)24-16)25(21,22)18-14(10(2)3)15(19)20/h6-7,9-10,14,18H,4-5,8H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeySQTYMILDAMPYDX-CQSZACIVSA-N
MW402.56 g/mol
LogP3.58
Rot. Bonds9

About (2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 20577796) has the molecular formula C16H22N2O4S3 and a molecular weight of 402.56 g/mol. Its IUPAC name is (2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID20577796
Molecular FormulaC16H22N2O4S3
Molecular Weight402.56 g/mol
Exact Mass402.07
IUPAC Name(2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1
InChIInChI=1S/C16H22N2O4S3/c1-4-5-8-23-16-17-12-7-6-11(9-13(12)24-16)25(21,22)18-14(10(2)3)15(19)20/h6-7,9-10,14,18H,4-5,8H2,1-3H3,(H,19,20)/t14-/m1/s1
InChIKeySQTYMILDAMPYDX-CQSZACIVSA-N
XLogP3.58
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.58
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)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid (CID 20577796) is (2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid is CCCCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2s1.
What is the InChIKey of (2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is SQTYMILDAMPYDX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O4S3/c1-4-5-8-23-16-17-12-7-6-11(9-13(12)24-16)25(21,22)18-14(10(2)3)15(19)20/h6-7,9-10,14,18H,4-5,8H2,1-3H3,(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 402.56 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 20577796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).