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

C22H32N2O6S — CID 22882265

IUPAC(2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid
SMILESCOC(=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/C22H32N2O6S/c1-13(20(27)28)9-16(25)14(23)10-22(2,3)11-19(26)24-12-18(21(29)30-4)31-17-8-6-5-7-15(17)24/h5-8,13-14,16,18,25H,9-12,23H2,1-4H3,(H,27,28)/t13-,14+,16+,18-/m1/s1
InChIKeyJGGQWTLZBGOGFE-YQYZPQCESA-N
MW452.57 g/mol
LogP2.27
Rot. Bonds9

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

(2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid (PubChem CID 22882265) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid
PubChem CID22882265
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name(2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid
SMILESCOC(=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/C22H32N2O6S/c1-13(20(27)28)9-16(25)14(23)10-22(2,3)11-19(26)24-12-18(21(29)30-4)31-17-8-6-5-7-15(17)24/h5-8,13-14,16,18,25H,9-12,23H2,1-4H3,(H,27,28)/t13-,14+,16+,18-/m1/s1
InChIKeyJGGQWTLZBGOGFE-YQYZPQCESA-N
XLogP2.27
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-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-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid?
The IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid (CID 22882265) is (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid is COC(=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-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid?
The InChIKey is JGGQWTLZBGOGFE-YQYZPQCESA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-13(20(27)28)9-16(25)14(23)10-22(2,3)11-19(26)24-12-18(21(29)30-4)31-17-8-6-5-7-15(17)24/h5-8,13-14,16,18,25H,9-12,23H2,1-4H3,(H,27,28)/t13-,14+,16+,18-/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid?
(2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid has a molecular weight of 452.57 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-methoxycarbonyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid is sourced from PubChem (CID 22882265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).