(2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

C18H24F2N2O3S — CID 166394164

IUPAC(2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC(SC(F)F)C1
InChIInChI=1S/C18H24F2N2O3S/c1-12(16(23)22-10-9-14(11-22)26-18(19)20)21-15(17(24)25)8-7-13-5-3-2-4-6-13/h2-6,12,14-15,18,21H,7-11H2,1H3,(H,24,25)/t12-,14?,15-/m0/s1
InChIKeyCLYKGIPNWKDPKG-JDLVMGNASA-N
MW386.46 g/mol
LogP2.61
Rot. Bonds9

About (2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 166394164) has the molecular formula C18H24F2N2O3S and a molecular weight of 386.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID166394164
Molecular FormulaC18H24F2N2O3S
Molecular Weight386.46 g/mol
Exact Mass386.15
IUPAC Name(2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC(SC(F)F)C1
InChIInChI=1S/C18H24F2N2O3S/c1-12(16(23)22-10-9-14(11-22)26-18(19)20)21-15(17(24)25)8-7-13-5-3-2-4-6-13/h2-6,12,14-15,18,21H,7-11H2,1H3,(H,24,25)/t12-,14?,15-/m0/s1
InChIKeyCLYKGIPNWKDPKG-JDLVMGNASA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (CID 166394164) is (2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC(SC(F)F)C1.
What is the InChIKey of (2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is CLYKGIPNWKDPKG-JDLVMGNASA-N. The full InChI is InChI=1S/C18H24F2N2O3S/c1-12(16(23)22-10-9-14(11-22)26-18(19)20)21-15(17(24)25)8-7-13-5-3-2-4-6-13/h2-6,12,14-15,18,21H,7-11H2,1H3,(H,24,25)/t12-,14?,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 386.46 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 166394164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).