[(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride

C20H40Cl2F3N3O6S2 — CID 175817235

About [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride

[(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride (PubChem CID 175817235) has the molecular formula C20H40Cl2F3N3O6S2 and a molecular weight of 610.59 g/mol. Its IUPAC name is [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride.

Molecular Properties

• Compound Name: [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride
• PubChem CID: 175817235
• Molecular Formula: C20H40Cl2F3N3O6S2
• Molecular Weight: 610.59 g/mol
• Exact Mass: 609.17
• IUPAC Name: [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride
• SMILES: CC(C)C[C@H](N)C(=O)N(CCCCOCC(O)C[S+](C)CC[C@H](N)C(=O)O)C(=O)C(F)(F)F.Cl.S.[Cl-]
• InChI: InChI=1S/C20H36F3N3O6S.2ClH.H2S/c1-13(2)10-16(25)17(28)26(19(31)20(21,22)23)7-4-5-8-32-11-14(27)12-33(3)9-6-15(24)18(29)30;;;/h13-16,27H,4-12,24-25H2,1-3H3;2*1H;1H2/t14?,15-,16-,33?;;;/m0.../s1
• InChIKey: BMMVMNFEFRGKNS-NMGGLJRISA-N
• XLogP: -1.98
• TPSA: 156.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride?

The IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride (CID 175817235) is [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride.

What is the SMILES notation for [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride?

The canonical SMILES for [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride is CC(C)C[C@H](N)C(=O)N(CCCCOCC(O)C[S+](C)CC[C@H](N)C(=O)O)C(=O)C(F)(F)F.Cl.S.[Cl-].

What is the InChIKey of [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride?

The InChIKey is BMMVMNFEFRGKNS-NMGGLJRISA-N. The full InChI is InChI=1S/C20H36F3N3O6S.2ClH.H2S/c1-13(2)10-16(25)17(28)26(19(31)20(21,22)23)7-4-5-8-32-11-14(27)12-33(3)9-6-15(24)18(29)30;;;/h13-16,27H,4-12,24-25H2,1-3H3;2*1H;1H2/t14?,15-,16-,33?;;;/m0.../s1.

What are the key properties of [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride?

[(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride has a molecular weight of 610.59 g/mol, XLogP of -1.98, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride is sourced from PubChem (CID 175817235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).