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

C14H21F3N4O9 — CID 87619540

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

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 87619540) has the molecular formula C14H21F3N4O9 and a molecular weight of 446.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
• PubChem CID: 87619540
• Molecular Formula: C14H21F3N4O9
• Molecular Weight: 446.34 g/mol
• Exact Mass: 446.13
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
• SMILES: C[C@H](O)[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/C14H21F3N4O9/c1-5(23)9(18)11(26)19-2-8(24)20-6(3-22)10(25)21-7(12(27)28)4-30-13(29)14(15,16)17/h5-7,9,22-23H,2-4,18H2,1H3,(H,19,26)(H,20,24)(H,21,25)(H,27,28)/t5-,6-,7-,9-/m0/s1
• InChIKey: YNIZGQMWVWFJGW-AZRUVXNYSA-N
• XLogP: -4.04
• TPSA: 217.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.34
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 87619540) is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]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,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is C[C@H](O)[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,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The InChIKey is YNIZGQMWVWFJGW-AZRUVXNYSA-N. The full InChI is InChI=1S/C14H21F3N4O9/c1-5(23)9(18)11(26)19-2-8(24)20-6(3-22)10(25)21-7(12(27)28)4-30-13(29)14(15,16)17/h5-7,9,22-23H,2-4,18H2,1H3,(H,19,26)(H,20,24)(H,21,25)(H,27,28)/t5-,6-,7-,9-/m0/s1.

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

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 446.34 g/mol, XLogP of -4.04, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 87619540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).