(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid

C19H25NO4S — CID 88746758

IUPAC(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1C[C@@H](CCCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H25NO4S/c1-14(21)25-11-10-18(22)20-13-16(12-17(20)19(23)24)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-13H2,1H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyQFVSIILMVCJCSI-IRXDYDNUSA-N
MW363.48 g/mol
LogP2.98
Rot. Bonds8

About (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid

(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 88746758) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID88746758
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1C[C@@H](CCCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H25NO4S/c1-14(21)25-11-10-18(22)20-13-16(12-17(20)19(23)24)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-13H2,1H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyQFVSIILMVCJCSI-IRXDYDNUSA-N
XLogP2.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid (CID 88746758) is (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid is CC(=O)SCCC(=O)N1C[C@@H](CCCc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QFVSIILMVCJCSI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-14(21)25-11-10-18(22)20-13-16(12-17(20)19(23)24)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-13H2,1H3,(H,23,24)/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 363.48 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88746758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).