(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide

C24H28ClN3O5S — CID 100565529

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide (PubChem CID 100565529) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
• PubChem CID: 100565529
• Molecular Formula: C24H28ClN3O5S
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.14
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C24H28ClN3O5S/c1-4-16(2)26-23(30)17(3)27(15-18-9-11-19(25)12-10-18)22(29)13-14-28-24(31)20-7-5-6-8-21(20)34(28,32)33/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,30)/t16-,17-/m0/s1
• InChIKey: NRTYQCSPDPCVLS-IRXDYDNUSA-N
• XLogP: 3.21
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide (CID 100565529) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?

The InChIKey is NRTYQCSPDPCVLS-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-4-16(2)26-23(30)17(3)27(15-18-9-11-19(25)12-10-18)22(29)13-14-28-24(31)20-7-5-6-8-21(20)34(28,32)33/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,30)/t16-,17-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide has a molecular weight of 506.02 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide is sourced from PubChem (CID 100565529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).