methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate

C21H21F3N2O4 — CID 12951911

IUPACmethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O4/c1-30-19(28)17(13-15-10-6-3-7-11-15)25-18(27)16(26-20(29)21(22,23)24)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3,(H,25,27)(H,26,29)/t16-,17-/m0/s1
InChIKeyNDACJTCOMQKRGL-IRXDYDNUSA-N
MW422.40 g/mol
LogP2.18
Rot. Bonds8

About methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate (PubChem CID 12951911) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
PubChem CID12951911
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Namemethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O4/c1-30-19(28)17(13-15-10-6-3-7-11-15)25-18(27)16(26-20(29)21(22,23)24)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3,(H,25,27)(H,26,29)/t16-,17-/m0/s1
InChIKeyNDACJTCOMQKRGL-IRXDYDNUSA-N
XLogP2.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

Aspartame
CID 134601
Neotame
CID 9810996
Dapt
CID 5311272
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
Leu-phe
CID 6992310
L-alanyl-L-phenylalanine
CID 96814
Val-Phe
CID 6993120
Npc171139
CID 9832120
Phenylacetyl-L-phenylalanine
CID 47579
Aurantiamide Acetate
CID 10026486
Glycyl-L-phenylalanine
CID 92953

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate (CID 12951911) is methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?
The InChIKey is NDACJTCOMQKRGL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-30-19(28)17(13-15-10-6-3-7-11-15)25-18(27)16(26-20(29)21(22,23)24)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3,(H,25,27)(H,26,29)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate has a molecular weight of 422.40 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 12951911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).