(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid

C13H21F3N2O5 — CID 15487390

IUPAC(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid
SMILESCOC(=O)[C@H](C)NC(=O)CC(N[C@H](C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3N2O5/c1-6(2)10(11(20)21)18-8(13(14,15)16)5-9(19)17-7(3)12(22)23-4/h6-8,10,18H,5H2,1-4H3,(H,17,19)(H,20,21)/t7-,8?,10-/m0/s1
InChIKeyYUHYTLKVTFZCGX-OFQRNFBNSA-N
MW342.31 g/mol
LogP0.68
Rot. Bonds8

About (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid

(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid (PubChem CID 15487390) has the molecular formula C13H21F3N2O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid
PubChem CID15487390
Molecular FormulaC13H21F3N2O5
Molecular Weight342.31 g/mol
Exact Mass342.14
IUPAC Name(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid
SMILESCOC(=O)[C@H](C)NC(=O)CC(N[C@H](C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3N2O5/c1-6(2)10(11(20)21)18-8(13(14,15)16)5-9(19)17-7(3)12(22)23-4/h6-8,10,18H,5H2,1-4H3,(H,17,19)(H,20,21)/t7-,8?,10-/m0/s1
InChIKeyYUHYTLKVTFZCGX-OFQRNFBNSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid (CID 15487390) is (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid is COC(=O)[C@H](C)NC(=O)CC(N[C@H](C(=O)O)C(C)C)C(F)(F)F.
What is the InChIKey of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid?
The InChIKey is YUHYTLKVTFZCGX-OFQRNFBNSA-N. The full InChI is InChI=1S/C13H21F3N2O5/c1-6(2)10(11(20)21)18-8(13(14,15)16)5-9(19)17-7(3)12(22)23-4/h6-8,10,18H,5H2,1-4H3,(H,17,19)(H,20,21)/t7-,8?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid?
(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid has a molecular weight of 342.31 g/mol, XLogP of 0.68, 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-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid is sourced from PubChem (CID 15487390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).