(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C14H16Cl5N3O6S — CID 3035006

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 3035006) has the molecular formula C14H16Cl5N3O6S and a molecular weight of 531.63 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 3035006
• Molecular Formula: C14H16Cl5N3O6S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 528.92
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CS/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C14H16Cl5N3O6S/c15-9(11(17)18)10(16)12(19)29-4-6(13(26)21-3-8(24)25)22-7(23)2-1-5(20)14(27)28/h5-6H,1-4,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/b12-10-/t5-,6-/m0/s1
• InChIKey: VZRXIAGWZWMHMI-YTSWDMLESA-N
• XLogP: 2.13
• TPSA: 158.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 3035006) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CS/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is VZRXIAGWZWMHMI-YTSWDMLESA-N. The full InChI is InChI=1S/C14H16Cl5N3O6S/c15-9(11(17)18)10(16)12(19)29-4-6(13(26)21-3-8(24)25)22-7(23)2-1-5(20)14(27)28/h5-6H,1-4,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/b12-10-/t5-,6-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 531.63 g/mol, XLogP of 2.13, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3035006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).