(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid

C16H16F3NO2S2 — CID 68862874

IUPAC(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)N[C@H](c1cccs1)C(F)(F)F
InChIInChI=1S/C16H16F3NO2S2/c17-16(18,19)14(13-7-4-8-24-13)20-12(15(21)22)10-23-9-11-5-2-1-3-6-11/h1-8,12,14,20H,9-10H2,(H,21,22)/t12-,14+/m0/s1
InChIKeyZHXAHUVQICSDCC-GXTWGEPZSA-N
MW375.44 g/mol
LogP4.33
Rot. Bonds8

About (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid (PubChem CID 68862874) has the molecular formula C16H16F3NO2S2 and a molecular weight of 375.44 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
PubChem CID68862874
Molecular FormulaC16H16F3NO2S2
Molecular Weight375.44 g/mol
Exact Mass375.06
IUPAC Name(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)N[C@H](c1cccs1)C(F)(F)F
InChIInChI=1S/C16H16F3NO2S2/c17-16(18,19)14(13-7-4-8-24-13)20-12(15(21)22)10-23-9-11-5-2-1-3-6-11/h1-8,12,14,20H,9-10H2,(H,21,22)/t12-,14+/m0/s1
InChIKeyZHXAHUVQICSDCC-GXTWGEPZSA-N
XLogP4.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-benzylsulfanyl-2-[thiophen-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 91508137
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2R)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide
CID 150817803
2-benzylsulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9290006
(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid
CID 87339525
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
CID 66972585
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
CID 70945398
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid (CID 68862874) is (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid is O=C(O)[C@H](CSCc1ccccc1)N[C@H](c1cccs1)C(F)(F)F.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid?
The InChIKey is ZHXAHUVQICSDCC-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H16F3NO2S2/c17-16(18,19)14(13-7-4-8-24-13)20-12(15(21)22)10-23-9-11-5-2-1-3-6-11/h1-8,12,14,20H,9-10H2,(H,21,22)/t12-,14+/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid has a molecular weight of 375.44 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid is sourced from PubChem (CID 68862874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).