(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide

C23H26ClN3O5S — CID 100554220

About (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide (PubChem CID 100554220) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
• PubChem CID: 100554220
• Molecular Formula: C23H26ClN3O5S
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.13
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C23H26ClN3O5S/c1-4-15(2)25-22(29)16(3)26(13-17-9-5-7-11-19(17)24)21(28)14-27-23(30)18-10-6-8-12-20(18)33(27,31)32/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,29)/t15-,16+/m0/s1
• InChIKey: BHZNGSCNDGFJES-JKSUJKDBSA-N
• XLogP: 2.82
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide (CID 100554220) is (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide?

The InChIKey is BHZNGSCNDGFJES-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-4-15(2)25-22(29)16(3)26(13-17-9-5-7-11-19(17)24)21(28)14-27-23(30)18-10-6-8-12-20(18)33(27,31)32/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,29)/t15-,16+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide has a molecular weight of 492.00 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide is sourced from PubChem (CID 100554220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).