tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate

C25H33BrN2O4S — CID 121406829

About tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate

tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate (PubChem CID 121406829) has the molecular formula C25H33BrN2O4S and a molecular weight of 537.52 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate
• PubChem CID: 121406829
• Molecular Formula: C25H33BrN2O4S
• Molecular Weight: 537.52 g/mol
• Exact Mass: 536.13
• IUPAC Name: tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate
• SMILES: C[C@@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H33BrN2O4S/c1-15(23(31)32-25(5,6)7)27-21(29)18(14-16-8-10-17(26)11-9-16)28-22(30)19-12-13-20(33-19)24(2,3)4/h8-13,15,18H,14H2,1-7H3,(H,27,29)(H,28,30)/t15-,18+/m1/s1
• InChIKey: OSDMIDFVUHMAGH-QAPCUYQASA-N
• XLogP: 5.00
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate?

The IUPAC name of tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate (CID 121406829) is tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate?

The canonical SMILES for tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate is C[C@@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate?

The InChIKey is OSDMIDFVUHMAGH-QAPCUYQASA-N. The full InChI is InChI=1S/C25H33BrN2O4S/c1-15(23(31)32-25(5,6)7)27-21(29)18(14-16-8-10-17(26)11-9-16)28-22(30)19-12-13-20(33-19)24(2,3)4/h8-13,15,18H,14H2,1-7H3,(H,27,29)(H,28,30)/t15-,18+/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate?

tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate has a molecular weight of 537.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 121406829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).