(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid

C13H21F3N2O5 — CID 101260193

IUPAC(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid
SMILESCOC(=O)[C@H](C)NC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3N2O5/c1-6(2)9(11(20)21)18-10(19)8(13(14,15)16)5-17-7(3)12(22)23-4/h6-9,17H,5H2,1-4H3,(H,18,19)(H,20,21)/t7-,8+,9-/m0/s1
InChIKeyKKZKSLQKQUEZAN-YIZRAAEISA-N
MW342.31 g/mol
LogP0.54
Rot. Bonds8

About (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid (PubChem CID 101260193) has the molecular formula C13H21F3N2O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid
PubChem CID101260193
Molecular FormulaC13H21F3N2O5
Molecular Weight342.31 g/mol
Exact Mass342.14
IUPAC Name(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid
SMILESCOC(=O)[C@H](C)NC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3N2O5/c1-6(2)9(11(20)21)18-10(19)8(13(14,15)16)5-17-7(3)12(22)23-4/h6-9,17H,5H2,1-4H3,(H,18,19)(H,20,21)/t7-,8+,9-/m0/s1
InChIKeyKKZKSLQKQUEZAN-YIZRAAEISA-N
XLogP0.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid (CID 101260193) is (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid is COC(=O)[C@H](C)NC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(F)(F)F.
What is the InChIKey of (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid?
The InChIKey is KKZKSLQKQUEZAN-YIZRAAEISA-N. The full InChI is InChI=1S/C13H21F3N2O5/c1-6(2)9(11(20)21)18-10(19)8(13(14,15)16)5-17-7(3)12(22)23-4/h6-9,17H,5H2,1-4H3,(H,18,19)(H,20,21)/t7-,8+,9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid has a molecular weight of 342.31 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]propanoyl]amino]butanoic acid is sourced from PubChem (CID 101260193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).