(2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid

C25H22F5NO2S — CID 86610097

IUPAC(2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid
SMILESO=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C25H22F5NO2S/c26-23(27,25(28,29)30)17-31-21(22(32)33)16-34-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,31H,16-17H2,(H,32,33)/t21-/m0/s1
InChIKeyGVUVFBUKDPTWDL-NRFANRHFSA-N
MW495.51 g/mol
LogP5.95
Rot. Bonds10

About (2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid

(2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid (PubChem CID 86610097) has the molecular formula C25H22F5NO2S and a molecular weight of 495.51 g/mol. Its IUPAC name is (2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid
PubChem CID86610097
Molecular FormulaC25H22F5NO2S
Molecular Weight495.51 g/mol
Exact Mass495.13
IUPAC Name(2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid
SMILESO=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C25H22F5NO2S/c26-23(27,25(28,29)30)17-31-21(22(32)33)16-34-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,31H,16-17H2,(H,32,33)/t21-/m0/s1
InChIKeyGVUVFBUKDPTWDL-NRFANRHFSA-N
XLogP5.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-tritylsulfanylpropanoic acid
CID 67647515
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
CID 66972585
3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
CID 91276530
(2R)-2-amino-3-[diphenyl-(4-phenylphenyl)methyl]sulfanylpropanoic acid
CID 51356551
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
(2R)-2-amino-3-[(4-hydroxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 24860496
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
CID 167031344
[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate
CID 142688944
(2R)-3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoic acid
CID 88895855

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid (CID 86610097) is (2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid is O=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC(F)(F)C(F)(F)F.
What is the InChIKey of (2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid?
The InChIKey is GVUVFBUKDPTWDL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22F5NO2S/c26-23(27,25(28,29)30)17-31-21(22(32)33)16-34-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,31H,16-17H2,(H,32,33)/t21-/m0/s1.
What are the key properties of (2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid?
(2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid has a molecular weight of 495.51 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 86610097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).