(2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide

C24H32N4O5S2 — CID 175980668

About (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide

(2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide (PubChem CID 175980668) has the molecular formula C24H32N4O5S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide
• PubChem CID: 175980668
• Molecular Formula: C24H32N4O5S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.18
• IUPAC Name: (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CN)S(=O)(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C24H32N4O5S2/c1-16(2)13-28(35(32,33)18-8-9-19-23(11-18)34-15-26-19)14-22(30)20(27-24(31)21(29)12-25)10-17-6-4-3-5-7-17/h3-9,11,15-16,20-22,29-30H,10,12-14,25H2,1-2H3,(H,27,31)/t20-,21-,22+/m0/s1
• InChIKey: KXQRHGWHOPCEHB-FDFHNCONSA-N
• XLogP: 1.35
• TPSA: 145.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide?

The IUPAC name of (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide (CID 175980668) is (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide.

What is the SMILES notation for (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide?

The canonical SMILES for (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CN)S(=O)(=O)c1ccc2ncsc2c1.

What is the InChIKey of (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide?

The InChIKey is KXQRHGWHOPCEHB-FDFHNCONSA-N. The full InChI is InChI=1S/C24H32N4O5S2/c1-16(2)13-28(35(32,33)18-8-9-19-23(11-18)34-15-26-19)14-22(30)20(27-24(31)21(29)12-25)10-17-6-4-3-5-7-17/h3-9,11,15-16,20-22,29-30H,10,12-14,25H2,1-2H3,(H,27,31)/t20-,21-,22+/m0/s1.

What are the key properties of (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide?

(2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide has a molecular weight of 520.68 g/mol, XLogP of 1.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 175980668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).