2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid

C22H34N2O5S — CID 11885101

About 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid

2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (PubChem CID 11885101) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
• PubChem CID: 11885101
• Molecular Formula: C22H34N2O5S
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.22
• IUPAC Name: 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
• SMILES: CCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)O
• InChI: InChI=1S/C22H34N2O5S/c1-4-5-6-7-17(27)23-20-24-19-13(10-18(28)29)21(2)9-8-16(26)22(3,12-25)15(21)11-14(19)30-20/h13,15-16,25-26H,4-12H2,1-3H3,(H,28,29)(H,23,24,27)/t13-,15+,16-,21+,22+/m1/s1
• InChIKey: KMDUJKQTNFYTKU-YVVVUQMQSA-N
• XLogP: 3.55
• TPSA: 119.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?

The IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (CID 11885101) is 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?

The canonical SMILES for 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid is CCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)O.

What is the InChIKey of 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?

The InChIKey is KMDUJKQTNFYTKU-YVVVUQMQSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-4-5-6-7-17(27)23-20-24-19-13(10-18(28)29)21(2)9-8-16(26)22(3,12-25)15(21)11-14(19)30-20/h13,15-16,25-26H,4-12H2,1-3H3,(H,28,29)(H,23,24,27)/t13-,15+,16-,21+,22+/m1/s1.

What are the key properties of 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?

2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid has a molecular weight of 438.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,4aR,7R,8R,8aS)-2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid is sourced from PubChem (CID 11885101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).