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

C30H25F4NO2S — CID 66995462

IUPAC(3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
SMILESO=C(O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25F4NO2S/c31-25-18-16-21(17-19-25)28(30(32,33)34)35-26(20-27(36)37)38-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,26,28,35H,20H2,(H,36,37)/t26-,28+/m1/s1
InChIKeyMOVIJAYPGVGGFF-IAPPQJPRSA-N
MW539.59 g/mol
LogP7.54
Rot. Bonds10

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

(3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid (PubChem CID 66995462) has the molecular formula C30H25F4NO2S and a molecular weight of 539.59 g/mol. Its IUPAC name is (3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
PubChem CID66995462
Molecular FormulaC30H25F4NO2S
Molecular Weight539.59 g/mol
Exact Mass539.15
IUPAC Name(3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
SMILESO=C(O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25F4NO2S/c31-25-18-16-21(17-19-25)28(30(32,33)34)35-26(20-27(36)37)38-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,26,28,35H,20H2,(H,36,37)/t26-,28+/m1/s1
InChIKeyMOVIJAYPGVGGFF-IAPPQJPRSA-N
XLogP7.54
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 ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
CID 66972585
[(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
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
CID 23067143
N-(2,2-difluoro-1,2-diphenylethyl)propanamide
CID 134936951
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 89304540
3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
CID 70945398
3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
CID 132543215
(3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid
CID 141426113
2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119186037
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid?
The IUPAC name of (3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid (CID 66995462) is (3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for (3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid?
The canonical SMILES for (3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid is O=C(O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid?
The InChIKey is MOVIJAYPGVGGFF-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H25F4NO2S/c31-25-18-16-21(17-19-25)28(30(32,33)34)35-26(20-27(36)37)38-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,26,28,35H,20H2,(H,36,37)/t26-,28+/m1/s1.
What are the key properties of (3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid?
(3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid has a molecular weight of 539.59 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 66995462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).