methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid

C21H29F3N2O6 — CID 70979989

IUPACmethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O4.C2HF3O2/c1-13(17(24-2)15-10-7-11-20-15)18(22)21-16(19(23)25-3)12-14-8-5-4-6-9-14;3-2(4,5)1(6)7/h4-6,8-9,13,15-17,20H,7,10-12H2,1-3H3,(H,21,22);(H,6,7)/t13-,15+,16+,17-;/m1./s1
InChIKeyDJVBIXZRZWSNDU-WOLLCHHQSA-N
MW462.47 g/mol
LogP1.92
Rot. Bonds8

About methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid

methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 70979989) has the molecular formula C21H29F3N2O6 and a molecular weight of 462.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID70979989
Molecular FormulaC21H29F3N2O6
Molecular Weight462.47 g/mol
Exact Mass462.20
IUPAC Namemethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O4.C2HF3O2/c1-13(17(24-2)15-10-7-11-20-15)18(22)21-16(19(23)25-3)12-14-8-5-4-6-9-14;3-2(4,5)1(6)7/h4-6,8-9,13,15-17,20H,7,10-12H2,1-3H3,(H,21,22);(H,6,7)/t13-,15+,16+,17-;/m1./s1
InChIKeyDJVBIXZRZWSNDU-WOLLCHHQSA-N
XLogP1.92
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid (CID 70979989) is methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is DJVBIXZRZWSNDU-WOLLCHHQSA-N. The full InChI is InChI=1S/C19H28N2O4.C2HF3O2/c1-13(17(24-2)15-10-7-11-20-15)18(22)21-16(19(23)25-3)12-14-8-5-4-6-9-14;3-2(4,5)1(6)7/h4-6,8-9,13,15-17,20H,7,10-12H2,1-3H3,(H,21,22);(H,6,7)/t13-,15+,16+,17-;/m1./s1.
What are the key properties of methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70979989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).