4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C30H33F6N2O5P — CID 157330896

IUPAC4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H31N2OP.2C2HF3O2/c1-2-25(27)26(29)28-20-12-13-21-30(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;2*3-2(4,5)1(6)7/h3-11,14-19,25H,2,12-13,20-21,27H2,1H3;2*(H,6,7)/t25-;;/m0../s1
InChIKeyBFGVPCMOJMIDES-WLOLSGMKSA-N
MW646.57 g/mol
LogP3.55
Rot. Bonds10

About 4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 157330896) has the molecular formula C30H33F6N2O5P and a molecular weight of 646.57 g/mol. Its IUPAC name is 4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID157330896
Molecular FormulaC30H33F6N2O5P
Molecular Weight646.57 g/mol
Exact Mass646.20
IUPAC Name4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H31N2OP.2C2HF3O2/c1-2-25(27)26(29)28-20-12-13-21-30(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;2*3-2(4,5)1(6)7/h3-11,14-19,25H,2,12-13,20-21,27H2,1H3;2*(H,6,7)/t25-;;/m0../s1
InChIKeyBFGVPCMOJMIDES-WLOLSGMKSA-N
XLogP3.55
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.57
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 157330896) is 4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is CC[C@H](N)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is BFGVPCMOJMIDES-WLOLSGMKSA-N. The full InChI is InChI=1S/C26H31N2OP.2C2HF3O2/c1-2-25(27)26(29)28-20-12-13-21-30(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;2*3-2(4,5)1(6)7/h3-11,14-19,25H,2,12-13,20-21,27H2,1H3;2*(H,6,7)/t25-;;/m0../s1.
What are the key properties of 4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 646.57 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-aminobutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157330896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).