TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me

C₃₃H₄₇N₇O₂₁ — CID 155043357

About TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me

TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me (PubChem CID 155043357) has the molecular formula C₃₃H₄₇N₇O₂₁ and a molecular weight of 877.77 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me
• PubChem CID: 155043357
• Molecular Formula: C₃₃H₄₇N₇O₂₁
• Molecular Weight: 877.77 g/mol
• Exact Mass: 877.28
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
• SMILES: CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)(C)C
• InChI: InChI=1S/C33H47N7O21/c1-12(41)13(5-20(42)43)34-27(56)14(6-21(44)45)35-28(57)15(7-22(46)47)36-29(58)16(8-23(48)49)37-30(59)17(9-24(50)51)38-31(60)18(10-25(52)53)39-32(61)19(11-26(54)55)40-33(2,3)4/h13-19,40H,5-11H2,1-4H3,(H,34,56)(H,35,57)(H,36,58)(H,37,59)(H,38,60)(H,39,61)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
• InChIKey: HVGXDHQLBAMEJF-LOVVWNRFSA-N
• XLogP: -5.44
• TPSA: 464.80 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.77
LogP ≤ 5	-5.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me?

The IUPAC name of TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me (CID 155043357) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me?

The canonical SMILES for TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me is CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)(C)C.

What is the InChIKey of TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me?

The InChIKey is HVGXDHQLBAMEJF-LOVVWNRFSA-N. The full InChI is InChI=1S/C33H47N7O21/c1-12(41)13(5-20(42)43)34-27(56)14(6-21(44)45)35-28(57)15(7-22(46)47)36-29(58)16(8-23(48)49)37-30(59)17(9-24(50)51)38-31(60)18(10-25(52)53)39-32(61)19(11-26(54)55)40-33(2,3)4/h13-19,40H,5-11H2,1-4H3,(H,34,56)(H,35,57)(H,36,58)(H,37,59)(H,38,60)(H,39,61)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t13-,14-,15-,16-,17-,18-,19-/m0/s1.

What are the key properties of TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me?

TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me has a molecular weight of 877.77 g/mol, XLogP of -5.44, 28 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for TBu-Asp-Asp-Asp-Asp-Asp-Asp-Asp-Me is sourced from PubChem (CID 155043357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155043357 — identifiers, structure, computed properties (public domain)

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