(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid

C30H25F4NO2S — CID 66972585

IUPAC(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
SMILESO=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C30H25F4NO2S/c31-25-18-16-21(17-19-25)27(30(32,33)34)35-26(28(36)37)20-38-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,26-27,35H,20H2,(H,36,37)/t26-,27+/m0/s1
InChIKeyFQTDOGBWUSSSKH-RRPNLBNLSA-N
MW539.59 g/mol
LogP7.20
Rot. Bonds10

About (2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid

(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid (PubChem CID 66972585) has the molecular formula C30H25F4NO2S and a molecular weight of 539.59 g/mol. Its IUPAC name is (2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
PubChem CID66972585
Molecular FormulaC30H25F4NO2S
Molecular Weight539.59 g/mol
Exact Mass539.15
IUPAC Name(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
SMILESO=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C30H25F4NO2S/c31-25-18-16-21(17-19-25)27(30(32,33)34)35-26(28(36)37)20-38-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,26-27,35H,20H2,(H,36,37)/t26-,27+/m0/s1
InChIKeyFQTDOGBWUSSSKH-RRPNLBNLSA-N
XLogP7.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
(3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
CID 66995462
3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
CID 70945398
(2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid
CID 86610097
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid
CID 87339525
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 57446948
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid
CID 68864758
(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid
CID 172792832

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid (CID 66972585) is (2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid is O=C(O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@H](c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid?
The InChIKey is FQTDOGBWUSSSKH-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H25F4NO2S/c31-25-18-16-21(17-19-25)27(30(32,33)34)35-26(28(36)37)20-38-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,26-27,35H,20H2,(H,36,37)/t26-,27+/m0/s1.
What are the key properties of (2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid?
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid has a molecular weight of 539.59 g/mol, XLogP of 7.20, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 66972585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).