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

C22H34N2O5S — CID 22882269

IUPAC(2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid
SMILESCOC[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/C22H34N2O5S/c1-14(21(27)28)9-18(25)16(23)10-22(2,3)11-20(26)24-12-15(13-29-4)30-19-8-6-5-7-17(19)24/h5-8,14-16,18,25H,9-13,23H2,1-4H3,(H,27,28)/t14-,15-,16+,18+/m1/s1
InChIKeyNZOJXWXJMQPVAD-CBZIJGRNSA-N
MW438.59 g/mol
LogP2.75
Rot. Bonds10

About (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-(methoxymethyl)-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-(methoxymethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid (PubChem CID 22882269) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-(methoxymethyl)-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-(methoxymethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid
PubChem CID22882269
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC Name(2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid
SMILESCOC[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/C22H34N2O5S/c1-14(21(27)28)9-18(25)16(23)10-22(2,3)11-20(26)24-12-15(13-29-4)30-19-8-6-5-7-17(19)24/h5-8,14-16,18,25H,9-13,23H2,1-4H3,(H,27,28)/t14-,15-,16+,18+/m1/s1
InChIKeyNZOJXWXJMQPVAD-CBZIJGRNSA-N
XLogP2.75
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 134916201
CID 134916201
CID 19697639
CID 19697639
CID 22882255
CID 22882255
CID 22882265
CID 22882265
CID 22882271
CID 22882271
CID 22882278
CID 22882278
CID 22882284
CID 22882284
CID 22882287
CID 22882287
CID 22882291
CID 22882291
CID 22882293
CID 22882293
CID 22882294
CID 22882294
CID 22882296
CID 22882296

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-(methoxymethyl)-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-(methoxymethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid (CID 22882269) is (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid is COC[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-(methoxymethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid?
The InChIKey is NZOJXWXJMQPVAD-CBZIJGRNSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-14(21(27)28)9-18(25)16(23)10-22(2,3)11-20(26)24-12-15(13-29-4)30-19-8-6-5-7-17(19)24/h5-8,14-16,18,25H,9-13,23H2,1-4H3,(H,27,28)/t14-,15-,16+,18+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-(methoxymethyl)-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-(methoxymethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid has a molecular weight of 438.59 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-4-hydroxy-9-[(2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2,7,7-trimethyl-9-oxononanoic acid is sourced from PubChem (CID 22882269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).