methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C20H25F3N2O7 — CID 131715717

IUPACmethyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O5.C2HF3O2/c1-24-18(23)15-8-5-11-20(15)17(22)14(19)9-10-16(21)25-12-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,14-15H,5,8-12,19H2,1H3;(H,6,7)/t14-,15-;/m0./s1
InChIKeyVEBIVSGEYVIXHH-YYLIZZNMSA-N
MW462.42 g/mol
LogP1.63
Rot. Bonds7

About methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 131715717) has the molecular formula C20H25F3N2O7 and a molecular weight of 462.42 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID131715717
Molecular FormulaC20H25F3N2O7
Molecular Weight462.42 g/mol
Exact Mass462.16
IUPAC Namemethyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O5.C2HF3O2/c1-24-18(23)15-8-5-11-20(15)17(22)14(19)9-10-16(21)25-12-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,14-15H,5,8-12,19H2,1H3;(H,6,7)/t14-,15-;/m0./s1
InChIKeyVEBIVSGEYVIXHH-YYLIZZNMSA-N
XLogP1.63
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 149437590
benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25058871
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
(4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
CID 18642142
methyl (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxylate
CID 139928671
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 131715717) is methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is VEBIVSGEYVIXHH-YYLIZZNMSA-N. The full InChI is InChI=1S/C18H24N2O5.C2HF3O2/c1-24-18(23)15-8-5-11-20(15)17(22)14(19)9-10-16(21)25-12-13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,14-15H,5,8-12,19H2,1H3;(H,6,7)/t14-,15-;/m0./s1.
What are the key properties of methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 462.42 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131715717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).