(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid

C22H33N3O5S — CID 22882271

IUPAC(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid
SMILESCNC(=O)[C@H]1CN(C(=O)CC(C)(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)c2ccccc2S1
InChIInChI=1S/C22H33N3O5S/c1-13(21(29)30)9-16(26)14(23)10-22(2,3)11-19(27)25-12-18(20(28)24-4)31-17-8-6-5-7-15(17)25/h5-8,13-14,16,18,26H,9-12,23H2,1-4H3,(H,24,28)(H,29,30)/t13-,14+,16+,18-/m1/s1
InChIKeyUYSBCMQQATVAJZ-YQYZPQCESA-N
MW451.59 g/mol
LogP1.85
Rot. Bonds9

About (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid

(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid (PubChem CID 22882271) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid
PubChem CID22882271
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Name(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid
SMILESCNC(=O)[C@H]1CN(C(=O)CC(C)(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)c2ccccc2S1
InChIInChI=1S/C22H33N3O5S/c1-13(21(29)30)9-16(26)14(23)10-22(2,3)11-19(27)25-12-18(20(28)24-4)31-17-8-6-5-7-15(17)25/h5-8,13-14,16,18,26H,9-12,23H2,1-4H3,(H,24,28)(H,29,30)/t13-,14+,16+,18-/m1/s1
InChIKeyUYSBCMQQATVAJZ-YQYZPQCESA-N
XLogP1.85
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid?
The IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid (CID 22882271) is (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid is CNC(=O)[C@H]1CN(C(=O)CC(C)(C)C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)O)c2ccccc2S1.
What is the InChIKey of (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid?
The InChIKey is UYSBCMQQATVAJZ-YQYZPQCESA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-13(21(29)30)9-16(26)14(23)10-22(2,3)11-19(27)25-12-18(20(28)24-4)31-17-8-6-5-7-15(17)25/h5-8,13-14,16,18,26H,9-12,23H2,1-4H3,(H,24,28)(H,29,30)/t13-,14+,16+,18-/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid?
(2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid has a molecular weight of 451.59 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-4-hydroxy-2,7,7-trimethyl-9-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-9-oxononanoic acid is sourced from PubChem (CID 22882271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).