(3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid

C14H19N3O6S2 — CID 10596492

About (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid

(3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (PubChem CID 10596492) has the molecular formula C14H19N3O6S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
• PubChem CID: 10596492
• Molecular Formula: C14H19N3O6S2
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.07
• IUPAC Name: (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
• SMILES: NCC(O)c1cc(SC[C@H](N)C(=O)O)c(O)c2c1SC[C@@H](C(=O)O)N2
• InChI: InChI=1S/C14H19N3O6S2/c15-2-8(18)5-1-9(24-3-6(16)13(20)21)11(19)10-12(5)25-4-7(17-10)14(22)23/h1,6-8,17-19H,2-4,15-16H2,(H,20,21)(H,22,23)/t6-,7-,8?/m0/s1
• InChIKey: XWQGXDUWLAZTEZ-WPZUCAASSA-N
• XLogP: -0.14
• TPSA: 179.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?

The IUPAC name of (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (CID 10596492) is (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid.

What is the SMILES notation for (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?

The canonical SMILES for (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid is NCC(O)c1cc(SC[C@H](N)C(=O)O)c(O)c2c1SC[C@@H](C(=O)O)N2.

What is the InChIKey of (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?

The InChIKey is XWQGXDUWLAZTEZ-WPZUCAASSA-N. The full InChI is InChI=1S/C14H19N3O6S2/c15-2-8(18)5-1-9(24-3-6(16)13(20)21)11(19)10-12(5)25-4-7(17-10)14(22)23/h1,6-8,17-19H,2-4,15-16H2,(H,20,21)(H,22,23)/t6-,7-,8?/m0/s1.

What are the key properties of (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?

(3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of -0.14, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 10596492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).