(2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid

C20H27F3N2O5 — CID 101260195

IUPAC(2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid
SMILESCCOC(=O)[C@@H](NC[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)F)C(C)C
InChIInChI=1S/C20H27F3N2O5/c1-4-30-19(29)16(12(2)3)24-11-14(20(21,22)23)17(26)25-15(18(27)28)10-13-8-6-5-7-9-13/h5-9,12,14-16,24H,4,10-11H2,1-3H3,(H,25,26)(H,27,28)/t14-,15+,16+/m1/s1
InChIKeyJIMGGXGZNZWYAS-PMPSAXMXSA-N
MW432.44 g/mol
LogP2.15
Rot. Bonds11

About (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 101260195) has the molecular formula C20H27F3N2O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid
PubChem CID101260195
Molecular FormulaC20H27F3N2O5
Molecular Weight432.44 g/mol
Exact Mass432.19
IUPAC Name(2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid
SMILESCCOC(=O)[C@@H](NC[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)F)C(C)C
InChIInChI=1S/C20H27F3N2O5/c1-4-30-19(29)16(12(2)3)24-11-14(20(21,22)23)17(26)25-15(18(27)28)10-13-8-6-5-7-9-13/h5-9,12,14-16,24H,4,10-11H2,1-3H3,(H,25,26)(H,27,28)/t14-,15+,16+/m1/s1
InChIKeyJIMGGXGZNZWYAS-PMPSAXMXSA-N
XLogP2.15
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 54566496
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
(2S)-2-[(3-butoxy-4,4,4-trifluoro-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 70574193
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid (CID 101260195) is (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid is CCOC(=O)[C@@H](NC[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(F)(F)F)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JIMGGXGZNZWYAS-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H27F3N2O5/c1-4-30-19(29)16(12(2)3)24-11-14(20(21,22)23)17(26)25-15(18(27)28)10-13-8-6-5-7-9-13/h5-9,12,14-16,24H,4,10-11H2,1-3H3,(H,25,26)(H,27,28)/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 432.44 g/mol, XLogP of 2.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]methyl]-3,3,3-trifluoropropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 101260195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).