tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C26H32N2O5S2 — CID 70563740

About tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate

tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 70563740) has the molecular formula C26H32N2O5S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 70563740
• Molecular Formula: C26H32N2O5S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.18
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1CC=CS1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C26H32N2O5S2/c1-26(2,3)33-25(32)22(14-17-8-10-18(29)11-9-17)28-24(31)21(15-19-6-4-12-34-19)27-23(30)16-20-7-5-13-35-20/h4-5,7-13,19,21-22,29H,6,14-16H2,1-3H3,(H,27,30)(H,28,31)/t19?,21-,22-/m0/s1
• InChIKey: XSXMTWZUXSREDH-GFUWAVFVSA-N
• XLogP: 3.96
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 70563740) is tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1CC=CS1)NC(=O)Cc1cccs1.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is XSXMTWZUXSREDH-GFUWAVFVSA-N. The full InChI is InChI=1S/C26H32N2O5S2/c1-26(2,3)33-25(32)22(14-17-8-10-18(29)11-9-17)28-24(31)21(15-19-6-4-12-34-19)27-23(30)16-20-7-5-13-35-20/h4-5,7-13,19,21-22,29H,6,14-16H2,1-3H3,(H,27,30)(H,28,31)/t19?,21-,22-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 516.69 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-3-(2,3-dihydrothiophen-2-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 70563740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).