(3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H21F3N2O4S — CID 120951180

IUPAC(3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(=O)NC(CCSC)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H21F3N2O4S/c1-3-11(20)18-10(4-5-24-2)12(21)19-6-8(13(22)23)9(7-19)14(15,16)17/h8-10H,3-7H2,1-2H3,(H,18,20)(H,22,23)/t8-,9-,10?/m1/s1
InChIKeyYCFPJXYSLKDUKZ-MGRQHWMJSA-N
MW370.39 g/mol
LogP1.36
Rot. Bonds7

About (3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951180) has the molecular formula C14H21F3N2O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is (3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951180
Molecular FormulaC14H21F3N2O4S
Molecular Weight370.39 g/mol
Exact Mass370.12
IUPAC Name(3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(=O)NC(CCSC)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H21F3N2O4S/c1-3-11(20)18-10(4-5-24-2)12(21)19-6-8(13(22)23)9(7-19)14(15,16)17/h8-10H,3-7H2,1-2H3,(H,18,20)(H,22,23)/t8-,9-,10?/m1/s1
InChIKeyYCFPJXYSLKDUKZ-MGRQHWMJSA-N
XLogP1.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951180) is (3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(=O)NC(CCSC)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YCFPJXYSLKDUKZ-MGRQHWMJSA-N. The full InChI is InChI=1S/C14H21F3N2O4S/c1-3-11(20)18-10(4-5-24-2)12(21)19-6-8(13(22)23)9(7-19)14(15,16)17/h8-10H,3-7H2,1-2H3,(H,18,20)(H,22,23)/t8-,9-,10?/m1/s1.
What are the key properties of (3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).