(3R)-6,7-bis[[(2R)-2-amino-2-carboxyethyl]sulfanyl]-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid

C17H24N4O8S3 — CID 10791757

About (3R)-6,7-bis[[(2R)-2-amino-2-carboxyethyl]sulfanyl]-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid

(3R)-6,7-bis[[(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 10791757) has the molecular formula C17H24N4O8S3 and a molecular weight of 508.60 g/mol. Its IUPAC name is (3R)-6,7-bis[[(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)-6,7-bis[[(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: 10791757
• Molecular Formula: C17H24N4O8S3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.08
• IUPAC Name: (3R)-6,7-bis[[(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)c1c2c(c(O)c(SC[C@H](N)C(=O)O)c1SC[C@H](N)C(=O)O)N[C@H](C(=O)O)CS2
• InChI: InChI=1S/C17H24N4O8S3/c18-1-8(22)9-12-10(21-7(4-32-12)17(28)29)11(23)14(31-3-6(20)16(26)27)13(9)30-2-5(19)15(24)25/h5-8,21-23H,1-4,18-20H2,(H,24,25)(H,26,27)(H,28,29)/t5-,6-,7-,8?/m0/s1
• InChIKey: SRJKQRKBDGXYGZ-FKMOCYPUSA-N
• XLogP: -0.64
• TPSA: 242.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-6,7-bis[[(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)-6,7-bis[[(2R)-2-amino-2-carboxyethyl]sulfanyl]-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (CID 10791757) is (3R)-6,7-bis[[(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)-6,7-bis[[(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)-6,7-bis[[(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)c1c2c(c(O)c(SC[C@H](N)C(=O)O)c1SC[C@H](N)C(=O)O)N[C@H](C(=O)O)CS2.

What is the InChIKey of (3R)-6,7-bis[[(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 SRJKQRKBDGXYGZ-FKMOCYPUSA-N. The full InChI is InChI=1S/C17H24N4O8S3/c18-1-8(22)9-12-10(21-7(4-32-12)17(28)29)11(23)14(31-3-6(20)16(26)27)13(9)30-2-5(19)15(24)25/h5-8,21-23H,1-4,18-20H2,(H,24,25)(H,26,27)(H,28,29)/t5-,6-,7-,8?/m0/s1.

What are the key properties of (3R)-6,7-bis[[(2R)-2-amino-2-carboxyethyl]sulfanyl]-8-(2-amino-1-hydroxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?

(3R)-6,7-bis[[(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 508.60 g/mol, XLogP of -0.64, 11 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6,7-bis[[(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 10791757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).