(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid

C18H15BrF5NO2S — CID 87339525

IUPAC(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid
SMILESO=C(O)[C@H](CSCc1cccc(F)c1F)N[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C18H15BrF5NO2S/c19-12-6-4-10(5-7-12)16(18(22,23)24)25-14(17(26)27)9-28-8-11-2-1-3-13(20)15(11)21/h1-7,14,16,25H,8-9H2,(H,26,27)/t14-,16-/m0/s1
InChIKeyZJMPMEMASRDLHJ-HOCLYGCPSA-N
MW484.28 g/mol
LogP5.31
Rot. Bonds8

About (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid

(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 87339525) has the molecular formula C18H15BrF5NO2S and a molecular weight of 484.28 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid
PubChem CID87339525
Molecular FormulaC18H15BrF5NO2S
Molecular Weight484.28 g/mol
Exact Mass482.99
IUPAC Name(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid
SMILESO=C(O)[C@H](CSCc1cccc(F)c1F)N[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C18H15BrF5NO2S/c19-12-6-4-10(5-7-12)16(18(22,23)24)25-14(17(26)27)9-28-8-11-2-1-3-13(20)15(11)21/h1-7,14,16,25H,8-9H2,(H,26,27)/t14-,16-/m0/s1
InChIKeyZJMPMEMASRDLHJ-HOCLYGCPSA-N
XLogP5.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.28
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid (CID 87339525) is (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid is O=C(O)[C@H](CSCc1cccc(F)c1F)N[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is ZJMPMEMASRDLHJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H15BrF5NO2S/c19-12-6-4-10(5-7-12)16(18(22,23)24)25-14(17(26)27)9-28-8-11-2-1-3-13(20)15(11)21/h1-7,14,16,25H,8-9H2,(H,26,27)/t14-,16-/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid?
(2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 484.28 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-3-[(2,3-difluorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 87339525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).