1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid

C24H27N3O5S — CID 18928029

IUPAC1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(Cc1ccc(N)cc1)C(=O)NCC(=O)N1C(C(=O)O)CCC1c1ccccc1
InChIInChI=1S/C24H27N3O5S/c1-15(28)33-21(13-16-7-9-18(25)10-8-16)23(30)26-14-22(29)27-19(11-12-20(27)24(31)32)17-5-3-2-4-6-17/h2-10,19-21H,11-14,25H2,1H3,(H,26,30)(H,31,32)
InChIKeyLUJLSVAVUZUHKG-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.39
Rot. Bonds8

About 1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid

1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 18928029) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID18928029
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(Cc1ccc(N)cc1)C(=O)NCC(=O)N1C(C(=O)O)CCC1c1ccccc1
InChIInChI=1S/C24H27N3O5S/c1-15(28)33-21(13-16-7-9-18(25)10-8-16)23(30)26-14-22(29)27-19(11-12-20(27)24(31)32)17-5-3-2-4-6-17/h2-10,19-21H,11-14,25H2,1H3,(H,26,30)(H,31,32)
InChIKeyLUJLSVAVUZUHKG-UHFFFAOYSA-N
XLogP2.39
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 18928029) is 1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid is CC(=O)SC(Cc1ccc(N)cc1)C(=O)NCC(=O)N1C(C(=O)O)CCC1c1ccccc1.
What is the InChIKey of 1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is LUJLSVAVUZUHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-15(28)33-21(13-16-7-9-18(25)10-8-16)23(30)26-14-22(29)27-19(11-12-20(27)24(31)32)17-5-3-2-4-6-17/h2-10,19-21H,11-14,25H2,1H3,(H,26,30)(H,31,32).
What are the key properties of 1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18928029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).