(2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid

C28H31N3O7S — CID 69284488

About (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid

(2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 69284488) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid
• PubChem CID: 69284488
• Molecular Formula: C28H31N3O7S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.19
• IUPAC Name: (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid
• SMILES: CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)O)cc(C(=O)N[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C28H31N3O7S/c1-3-39(37,38)31-23-16-21(26(33)29-18(2)20-12-8-5-9-13-20)15-22(17-23)27(34)30-24(25(32)28(35)36)14-19-10-6-4-7-11-19/h4-13,15-18,24-25,31-32H,3,14H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)/t18-,24+,25-/m1/s1
• InChIKey: KIGJREJARUBLLE-AYCKEJKLSA-N
• XLogP: 2.73
• TPSA: 161.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid?

The IUPAC name of (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid (CID 69284488) is (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid.

What is the SMILES notation for (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid?

The canonical SMILES for (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid is CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)O)cc(C(=O)N[C@H](C)c2ccccc2)c1.

What is the InChIKey of (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid?

The InChIKey is KIGJREJARUBLLE-AYCKEJKLSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-3-39(37,38)31-23-16-21(26(33)29-18(2)20-12-8-5-9-13-20)15-22(17-23)27(34)30-24(25(32)28(35)36)14-19-10-6-4-7-11-19/h4-13,15-18,24-25,31-32H,3,14H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)/t18-,24+,25-/m1/s1.

What are the key properties of (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid?

(2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 553.64 g/mol, XLogP of 2.73, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[3-(ethylsulfonylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 69284488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).