(2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C20H25FN2O5S — CID 101455408

IUPAC(2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)SC[C@](C)(F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H25FN2O5S/c1-13(24)29-12-20(2,21)19(28)23-10-6-9-16(23)17(25)22-15(18(26)27)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-12H2,1-2H3,(H,22,25)(H,26,27)/t15-,16-,20-/m0/s1
InChIKeyXSQFNFPHSBLEPC-FTRWYGJKSA-N
MW424.49 g/mol
LogP1.80
Rot. Bonds8

About (2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 101455408) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID101455408
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name(2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)SC[C@](C)(F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H25FN2O5S/c1-13(24)29-12-20(2,21)19(28)23-10-6-9-16(23)17(25)22-15(18(26)27)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-12H2,1-2H3,(H,22,25)(H,26,27)/t15-,16-,20-/m0/s1
InChIKeyXSQFNFPHSBLEPC-FTRWYGJKSA-N
XLogP1.80
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 101455408) is (2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CC(=O)SC[C@](C)(F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is XSQFNFPHSBLEPC-FTRWYGJKSA-N. The full InChI is InChI=1S/C20H25FN2O5S/c1-13(24)29-12-20(2,21)19(28)23-10-6-9-16(23)17(25)22-15(18(26)27)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-12H2,1-2H3,(H,22,25)(H,26,27)/t15-,16-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 424.49 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2R)-3-acetylsulfanyl-2-fluoro-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 101455408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).