(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

C21H34F3N2O6S+ — CID 57148249

IUPAC(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
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)SCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F
InChIInChI=1S/C21H33F3N2O6S/c1-6-7-10-15(25-18(29)32-20(3,4)5)17(28)33-12-14(21(22,23)24)16(27)26(19(30)31)11-8-9-13(26)2/h13-15H,6-12H2,1-5H3,(H-,25,29,30,31)/p+1/t13-,14?,15+,26?/m1/s1
InChIKeyHVLSOIZTFSAFGO-MYMMBHKFSA-O
MW499.57 g/mol
LogP4.71
Rot. Bonds8

About (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

(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 (PubChem CID 57148249) has the molecular formula C21H34F3N2O6S+ and a molecular weight of 499.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57148249
Molecular FormulaC21H34F3N2O6S+
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name(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
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)SCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F
InChIInChI=1S/C21H33F3N2O6S/c1-6-7-10-15(25-18(29)32-20(3,4)5)17(28)33-12-14(21(22,23)24)16(27)26(19(30)31)11-8-9-13(26)2/h13-15H,6-12H2,1-5H3,(H-,25,29,30,31)/p+1/t13-,14?,15+,26?/m1/s1
InChIKeyHVLSOIZTFSAFGO-MYMMBHKFSA-O
XLogP4.71
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)SCC(C(=O)[N+]1(C(=O)O)CCC[C@H]1C)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is HVLSOIZTFSAFGO-MYMMBHKFSA-O. The full InChI is InChI=1S/C21H33F3N2O6S/c1-6-7-10-15(25-18(29)32-20(3,4)5)17(28)33-12-14(21(22,23)24)16(27)26(19(30)31)11-8-9-13(26)2/h13-15H,6-12H2,1-5H3,(H-,25,29,30,31)/p+1/t13-,14?,15+,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57148249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).