methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate

C13H20F3N3O5 — CID 22213388

IUPACmethyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H20F3N3O5/c1-6(2)9(19-12(23)13(14,15)16)10(21)17-5-8(20)18-7(3)11(22)24-4/h6-7,9H,5H2,1-4H3,(H,17,21)(H,18,20)(H,19,23)/t7-,9-/m0/s1
InChIKeyJLQDRCNBSJTKSC-CBAPKCEASA-N
MW355.31 g/mol
LogP-0.52
Rot. Bonds7

About methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate

methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate (PubChem CID 22213388) has the molecular formula C13H20F3N3O5 and a molecular weight of 355.31 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate
PubChem CID22213388
Molecular FormulaC13H20F3N3O5
Molecular Weight355.31 g/mol
Exact Mass355.14
IUPAC Namemethyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H20F3N3O5/c1-6(2)9(19-12(23)13(14,15)16)10(21)17-5-8(20)18-7(3)11(22)24-4/h6-7,9H,5H2,1-4H3,(H,17,21)(H,18,20)(H,19,23)/t7-,9-/m0/s1
InChIKeyJLQDRCNBSJTKSC-CBAPKCEASA-N
XLogP-0.52
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate (CID 22213388) is methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate?
The InChIKey is JLQDRCNBSJTKSC-CBAPKCEASA-N. The full InChI is InChI=1S/C13H20F3N3O5/c1-6(2)9(19-12(23)13(14,15)16)10(21)17-5-8(20)18-7(3)11(22)24-4/h6-7,9H,5H2,1-4H3,(H,17,21)(H,18,20)(H,19,23)/t7-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate?
methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate has a molecular weight of 355.31 g/mol, XLogP of -0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 22213388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).