(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

C15H23F3N4O8 — CID 87621005

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 87621005) has the molecular formula C15H23F3N4O8 and a molecular weight of 444.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
• PubChem CID: 87621005
• Molecular Formula: C15H23F3N4O8
• Molecular Weight: 444.36 g/mol
• Exact Mass: 444.15
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
• SMILES: CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H23F3N4O8/c1-6(2)10(19)12(26)20-3-9(24)21-7(4-23)11(25)22-8(13(27)28)5-30-14(29)15(16,17)18/h6-8,10,23H,3-5,19H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)/t7-,8-,10-/m0/s1
• InChIKey: LGNPHQRNFKSJET-NRPADANISA-N
• XLogP: -2.76
• TPSA: 197.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.36
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 87621005) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The InChIKey is LGNPHQRNFKSJET-NRPADANISA-N. The full InChI is InChI=1S/C15H23F3N4O8/c1-6(2)10(19)12(26)20-3-9(24)21-7(4-23)11(25)22-8(13(27)28)5-30-14(29)15(16,17)18/h6-8,10,23H,3-5,19H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)/t7-,8-,10-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 444.36 g/mol, XLogP of -2.76, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 87621005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).