(2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid

C14H19F6N3O6S — CID 5288549

About (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid

(2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid (PubChem CID 5288549) has the molecular formula C14H19F6N3O6S and a molecular weight of 471.38 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
• PubChem CID: 5288549
• Molecular Formula: C14H19F6N3O6S
• Molecular Weight: 471.38 g/mol
• Exact Mass: 471.09
• IUPAC Name: (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
• SMILES: N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C(F)(F)F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H19F6N3O6S/c15-13(16,17)9(14(18,19)20)8(12(28)29)23-10(25)6(4-30)22-7(24)3-1-2-5(21)11(26)27/h5-6,8-9,30H,1-4,21H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t5-,6-,8-/m0/s1
• InChIKey: IPFVQRRDLLEXCD-HAFWLYHUSA-N
• XLogP: 0.29
• TPSA: 158.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.38
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid?

The IUPAC name of (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid (CID 5288549) is (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid?

The canonical SMILES for (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid is N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C(F)(F)F)C(F)(F)F)C(=O)O.

What is the InChIKey of (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid?

The InChIKey is IPFVQRRDLLEXCD-HAFWLYHUSA-N. The full InChI is InChI=1S/C14H19F6N3O6S/c15-13(16,17)9(14(18,19)20)8(12(28)29)23-10(25)6(4-30)22-7(24)3-1-2-5(21)11(26)27/h5-6,8-9,30H,1-4,21H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t5-,6-,8-/m0/s1.

What are the key properties of (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid?

(2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid has a molecular weight of 471.38 g/mol, XLogP of 0.29, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[[(2R)-1-[[(1S)-1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 5288549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).