(2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C16H26F3N2O4S+ — CID 57076685

IUPAC(2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCC[C@H](N)C(=O)SCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F
InChIInChI=1S/C16H25F3N2O4S/c1-3-4-7-12(20)14(23)26-9-11(16(17,18)19)13(22)21(15(24)25)8-5-6-10(21)2/h10-12H,3-9,20H2,1-2H3/p+1/t10-,11?,12+,21?/m1/s1
InChIKeyQZIZFHIZXVRHIF-IDECUTJNSA-O
MW399.46 g/mol
LogP3.15
Rot. Bonds7

About (2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57076685) has the molecular formula C16H26F3N2O4S+ and a molecular weight of 399.46 g/mol. Its IUPAC name is (2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57076685
Molecular FormulaC16H26F3N2O4S+
Molecular Weight399.46 g/mol
Exact Mass399.16
IUPAC Name(2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCC[C@H](N)C(=O)SCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F
InChIInChI=1S/C16H25F3N2O4S/c1-3-4-7-12(20)14(23)26-9-11(16(17,18)19)13(22)21(15(24)25)8-5-6-10(21)2/h10-12H,3-9,20H2,1-2H3/p+1/t10-,11?,12+,21?/m1/s1
InChIKeyQZIZFHIZXVRHIF-IDECUTJNSA-O
XLogP3.15
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
CID 54382683
(2R)-2-methyl-1-[3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]sulfanylmethyl]propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57148249
(2R)-1-[2-[(1-aminocyclopropanecarbonyl)sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57256214
(2S)-1-[2-(2-aminohexanoylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
CID 88646941
(2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57052487

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57076685) is (2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCCC[C@H](N)C(=O)SCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F.
What is the InChIKey of (2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is QZIZFHIZXVRHIF-IDECUTJNSA-O. The full InChI is InChI=1S/C16H25F3N2O4S/c1-3-4-7-12(20)14(23)26-9-11(16(17,18)19)13(22)21(15(24)25)8-5-6-10(21)2/h10-12H,3-9,20H2,1-2H3/p+1/t10-,11?,12+,21?/m1/s1.
What are the key properties of (2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 399.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57076685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).