(2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C17H22N2O4S — CID 10736596

IUPAC(2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4S/c1-11(16(21)19-9-5-8-13(19)17(22)23)18-15(20)14(24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,24H,5,8-10H2,1H3,(H,18,20)(H,22,23)/t11-,13-,14+/m0/s1
InChIKeyYSFYVNRABGRTNY-FPMFFAJLSA-N
MW350.44 g/mol
LogP1.11
Rot. Bonds6

About (2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10736596) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10736596
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4S/c1-11(16(21)19-9-5-8-13(19)17(22)23)18-15(20)14(24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,24H,5,8-10H2,1H3,(H,18,20)(H,22,23)/t11-,13-,14+/m0/s1
InChIKeyYSFYVNRABGRTNY-FPMFFAJLSA-N
XLogP1.11
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 10736596) is (2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YSFYVNRABGRTNY-FPMFFAJLSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11(16(21)19-9-5-8-13(19)17(22)23)18-15(20)14(24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,24H,5,8-10H2,1H3,(H,18,20)(H,22,23)/t11-,13-,14+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10736596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).