methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid

C21H33F3N4O8 — CID 87403310

About methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid

methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 87403310) has the molecular formula C21H33F3N4O8 and a molecular weight of 526.51 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 87403310
• Molecular Formula: C21H33F3N4O8
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.23
• IUPAC Name: methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: CC#COC[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)N)C(=O)NC(C)(C)C(=O)OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H32N4O6.C2HF3O2/c1-9-10-29-11-12(13(24)22-19(6,7)16(27)28-8)21-15(26)18(4,5)23-14(25)17(2,3)20;3-2(4,5)1(6)7/h12H,11,20H2,1-8H3,(H,21,26)(H,22,24)(H,23,25);(H,6,7)/t12-;/m0./s1
• InChIKey: RCYAWKMQARTNOM-YDALLXLXSA-N
• XLogP: -0.20
• TPSA: 186.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid (CID 87403310) is methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid is CC#COC[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)N)C(=O)NC(C)(C)C(=O)OC.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is RCYAWKMQARTNOM-YDALLXLXSA-N. The full InChI is InChI=1S/C19H32N4O6.C2HF3O2/c1-9-10-29-11-12(13(24)22-19(6,7)16(27)28-8)21-15(26)18(4,5)23-14(25)17(2,3)20;3-2(4,5)1(6)7/h12H,11,20H2,1-8H3,(H,21,26)(H,22,24)(H,23,25);(H,6,7)/t12-;/m0./s1.

What are the key properties of methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?

methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 526.51 g/mol, XLogP of -0.20, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-prop-1-ynoxypropanoyl]amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87403310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).