(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C22H30N2O6S — CID 58153783

About (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 58153783) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 58153783
• Molecular Formula: C22H30N2O6S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.18
• IUPAC Name: (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: CC(C)C(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C22H30N2O6S/c1-13(2)22(30)31-12-14(3)20(27)24-10-4-5-18(24)19(26)23-17(21(28)29)11-15-6-8-16(25)9-7-15/h6-9,13-14,17-18,25H,4-5,10-12H2,1-3H3,(H,23,26)(H,28,29)/t14-,17+,18+/m1/s1
• InChIKey: WYNJDEKQFJCBAY-JLSDUUJJSA-N
• XLogP: 2.05
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 58153783) is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(C)C(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is WYNJDEKQFJCBAY-JLSDUUJJSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-13(2)22(30)31-12-14(3)20(27)24-10-4-5-18(24)19(26)23-17(21(28)29)11-15-6-8-16(25)9-7-15/h6-9,13-14,17-18,25H,4-5,10-12H2,1-3H3,(H,23,26)(H,28,29)/t14-,17+,18+/m1/s1.

What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 450.56 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-methyl-3-(2-methylpropanoylsulfanyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58153783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).