(2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid

C11H13N3O2S2 — CID 10356474

IUPAC(2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1cc(S)c2nc(N)sc2c1)C(=O)O
InChIInChI=1S/C11H13N3O2S2/c1-11(13,9(15)16)4-5-2-6(17)8-7(3-5)18-10(12)14-8/h2-3,17H,4,13H2,1H3,(H2,12,14)(H,15,16)/t11-/m0/s1
InChIKeyZCWLKTGCDNWNCQ-NSHDSACASA-N
MW283.38 g/mol
LogP1.51
Rot. Bonds3

About (2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid

(2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid (PubChem CID 10356474) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid
PubChem CID10356474
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name(2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1cc(S)c2nc(N)sc2c1)C(=O)O
InChIInChI=1S/C11H13N3O2S2/c1-11(13,9(15)16)4-5-2-6(17)8-7(3-5)18-10(12)14-8/h2-3,17H,4,13H2,1H3,(H2,12,14)(H,15,16)/t11-/m0/s1
InChIKeyZCWLKTGCDNWNCQ-NSHDSACASA-N
XLogP1.51
TPSA102.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid (CID 10356474) is (2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid is C[C@](N)(Cc1cc(S)c2nc(N)sc2c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid?
The InChIKey is ZCWLKTGCDNWNCQ-NSHDSACASA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-11(13,9(15)16)4-5-2-6(17)8-7(3-5)18-10(12)14-8/h2-3,17H,4,13H2,1H3,(H2,12,14)(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid?
(2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid has a molecular weight of 283.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid is sourced from PubChem (CID 10356474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).