tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate

C25H47N5O8 — CID 14630981

About tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate

tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate (PubChem CID 14630981) has the molecular formula C25H47N5O8 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
• PubChem CID: 14630981
• Molecular Formula: C25H47N5O8
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.34
• IUPAC Name: tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(COC(C)(C)C)NC(=O)C(N)COC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H47N5O8/c1-14(22(35)38-25(8,9)10)28-20(33)16(11-18(27)31)29-21(34)17(13-37-24(5,6)7)30-19(32)15(26)12-36-23(2,3)4/h14-17H,11-13,26H2,1-10H3,(H2,27,31)(H,28,33)(H,29,34)(H,30,32)
• InChIKey: RJPIGKJIKZEYJM-UHFFFAOYSA-N
• XLogP: -0.36
• TPSA: 201.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?

The IUPAC name of tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate (CID 14630981) is tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?

The canonical SMILES for tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate is CC(NC(=O)C(CC(N)=O)NC(=O)C(COC(C)(C)C)NC(=O)C(N)COC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?

The InChIKey is RJPIGKJIKZEYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O8/c1-14(22(35)38-25(8,9)10)28-20(33)16(11-18(27)31)29-21(34)17(13-37-24(5,6)7)30-19(32)15(26)12-36-23(2,3)4/h14-17H,11-13,26H2,1-10H3,(H2,27,31)(H,28,33)(H,29,34)(H,30,32).

What are the key properties of tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate?

tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 545.68 g/mol, XLogP of -0.36, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-amino-2-[[2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 14630981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).