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

C21H29F3N2O5 — CID 11318966

IUPAC(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid
SMILESCC(C)[C@H](NC(CC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H29F3N2O5/c1-12(2)17(19(28)29)25-15(21(22,23)24)10-16(27)26-18(13(3)4)20(30)31-11-14-8-6-5-7-9-14/h5-9,12-13,15,17-18,25H,10-11H2,1-4H3,(H,26,27)(H,28,29)/t15?,17-,18-/m0/s1
InChIKeyGYGRDFPJLHWKNM-BEEDKBRMSA-N
MW446.47 g/mol
LogP2.89
Rot. Bonds11

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

(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid (PubChem CID 11318966) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid
PubChem CID11318966
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid
SMILESCC(C)[C@H](NC(CC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H29F3N2O5/c1-12(2)17(19(28)29)25-15(21(22,23)24)10-16(27)26-18(13(3)4)20(30)31-11-14-8-6-5-7-9-14/h5-9,12-13,15,17-18,25H,10-11H2,1-4H3,(H,26,27)(H,28,29)/t15?,17-,18-/m0/s1
InChIKeyGYGRDFPJLHWKNM-BEEDKBRMSA-N
XLogP2.89
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate
CID 11103577
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
CID 10668248
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid (CID 11318966) is (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid is CC(C)[C@H](NC(CC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid?
The InChIKey is GYGRDFPJLHWKNM-BEEDKBRMSA-N. The full InChI is InChI=1S/C21H29F3N2O5/c1-12(2)17(19(28)29)25-15(21(22,23)24)10-16(27)26-18(13(3)4)20(30)31-11-14-8-6-5-7-9-14/h5-9,12-13,15,17-18,25H,10-11H2,1-4H3,(H,26,27)(H,28,29)/t15?,17-,18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid?
(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid has a molecular weight of 446.47 g/mol, XLogP of 2.89, 11 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)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid is sourced from PubChem (CID 11318966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).