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

C14H19N3O5S2 — CID 3073951

IUPAC(3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
SMILESNCCc1cc2c(c(O)c1SC[C@H](N)C(=O)O)N[C@H](C(=O)O)CS2
InChIInChI=1S/C14H19N3O5S2/c15-2-1-6-3-9-10(17-8(5-23-9)14(21)22)11(18)12(6)24-4-7(16)13(19)20/h3,7-8,17-18H,1-2,4-5,15-16H2,(H,19,20)(H,21,22)/t7-,8-/m0/s1
InChIKeyGQEGNWALNHSACE-YUMQZZPRSA-N
MW373.46 g/mol
LogP0.37
Rot. Bonds7

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

(3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (PubChem CID 3073951) has the molecular formula C14H19N3O5S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
PubChem CID3073951
Molecular FormulaC14H19N3O5S2
Molecular Weight373.46 g/mol
Exact Mass373.08
IUPAC Name(3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
SMILESNCCc1cc2c(c(O)c1SC[C@H](N)C(=O)O)N[C@H](C(=O)O)CS2
InChIInChI=1S/C14H19N3O5S2/c15-2-1-6-3-9-10(17-8(5-23-9)14(21)22)11(18)12(6)24-4-7(16)13(19)20/h3,7-8,17-18H,1-2,4-5,15-16H2,(H,19,20)(H,21,22)/t7-,8-/m0/s1
InChIKeyGQEGNWALNHSACE-YUMQZZPRSA-N
XLogP0.37
TPSA158.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The IUPAC name of (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid (CID 3073951) is (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-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-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid is NCCc1cc2c(c(O)c1SC[C@H](N)C(=O)O)N[C@H](C(=O)O)CS2.
What is the InChIKey of (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
The InChIKey is GQEGNWALNHSACE-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H19N3O5S2/c15-2-1-6-3-9-10(17-8(5-23-9)14(21)22)11(18)12(6)24-4-7(16)13(19)20/h3,7-8,17-18H,1-2,4-5,15-16H2,(H,19,20)(H,21,22)/t7-,8-/m0/s1.
What are the key properties of (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid?
(3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid has a molecular weight of 373.46 g/mol, XLogP of 0.37, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 3073951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).