(2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid

C15H23F3N2O4S — CID 88646941

IUPAC(2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC(N)C(=O)SCC(C(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O4S/c1-2-3-5-10(19)14(24)25-8-9(15(16,17)18)12(21)20-7-4-6-11(20)13(22)23/h9-11H,2-8,19H2,1H3,(H,22,23)/t9?,10?,11-/m0/s1
InChIKeyVBAWOVYCPHUAFV-ILDUYXDCSA-N
MW384.42 g/mol
LogP2.02
Rot. Bonds8

About (2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88646941) has the molecular formula C15H23F3N2O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is (2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID88646941
Molecular FormulaC15H23F3N2O4S
Molecular Weight384.42 g/mol
Exact Mass384.13
IUPAC Name(2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC(N)C(=O)SCC(C(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O4S/c1-2-3-5-10(19)14(24)25-8-9(15(16,17)18)12(21)20-7-4-6-11(20)13(22)23/h9-11H,2-8,19H2,1H3,(H,22,23)/t9?,10?,11-/m0/s1
InChIKeyVBAWOVYCPHUAFV-ILDUYXDCSA-N
XLogP2.02
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.02
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)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid (CID 88646941) is (2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid is CCCCC(N)C(=O)SCC(C(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VBAWOVYCPHUAFV-ILDUYXDCSA-N. The full InChI is InChI=1S/C15H23F3N2O4S/c1-2-3-5-10(19)14(24)25-8-9(15(16,17)18)12(21)20-7-4-6-11(20)13(22)23/h9-11H,2-8,19H2,1H3,(H,22,23)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 384.42 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88646941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).