(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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Related Compounds

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(2R,3aR,7aR)-6-acetyl-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 129407436
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99941000
(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2R)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99941006
(4S)-3-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456357
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 67789098
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 87484459
4-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3-ethylthiomorpholine-3-carboxylic acid
CID 70458977

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).