ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid

C22H31F3N2O5 — CID 166248921

IUPACethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N[C@@H](C)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3.C2HF3O2/c1-4-25-20(24)18(13-10-16-8-6-5-7-9-16)21-15(3)19(23)22-14(2)17-11-12-17;3-2(4,5)1(6)7/h5-9,14-15,17-18,21H,4,10-13H2,1-3H3,(H,22,23);(H,6,7)/t14-,15-,18-;/m0./s1
InChIKeyYXVNNPDGKPAPCY-IQSXRGEESA-N
MW460.49 g/mol
LogP3.08
Rot. Bonds10

About ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid

ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 166248921) has the molecular formula C22H31F3N2O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID166248921
Molecular FormulaC22H31F3N2O5
Molecular Weight460.49 g/mol
Exact Mass460.22
IUPAC Nameethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N[C@@H](C)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3.C2HF3O2/c1-4-25-20(24)18(13-10-16-8-6-5-7-9-16)21-15(3)19(23)22-14(2)17-11-12-17;3-2(4,5)1(6)7/h5-9,14-15,17-18,21H,4,10-13H2,1-3H3,(H,22,23);(H,6,7)/t14-,15-,18-;/m0./s1
InChIKeyYXVNNPDGKPAPCY-IQSXRGEESA-N
XLogP3.08
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl 2-[[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 117069150
ethyl (2S)-2-[[(2R)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 124527339
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 13389811
ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
CID 158231708
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 173256308
ethyl (2S)-2-[[(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 90766489
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid (CID 166248921) is ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N[C@@H](C)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is YXVNNPDGKPAPCY-IQSXRGEESA-N. The full InChI is InChI=1S/C20H30N2O3.C2HF3O2/c1-4-25-20(24)18(13-10-16-8-6-5-7-9-16)21-15(3)19(23)22-14(2)17-11-12-17;3-2(4,5)1(6)7/h5-9,14-15,17-18,21H,4,10-13H2,1-3H3,(H,22,23);(H,6,7)/t14-,15-,18-;/m0./s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 460.49 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166248921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).