methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate

C11H18F3N3O5 — CID 10939159

IUPACmethyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CC(N[C@@H](C)C(=O)NO)C(F)(F)F
InChIInChI=1S/C11H18F3N3O5/c1-5(9(19)17-21)15-7(11(12,13)14)4-8(18)16-6(2)10(20)22-3/h5-7,15,21H,4H2,1-3H3,(H,16,18)(H,17,19)/t5-,6-,7?/m0/s1
InChIKeyKJFUTUOPPXSIHA-WABBHOIFSA-N
MW329.28 g/mol
LogP-0.53
Rot. Bonds7

About methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate

methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate (PubChem CID 10939159) has the molecular formula C11H18F3N3O5 and a molecular weight of 329.28 g/mol. Its IUPAC name is methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate
PubChem CID10939159
Molecular FormulaC11H18F3N3O5
Molecular Weight329.28 g/mol
Exact Mass329.12
IUPAC Namemethyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CC(N[C@@H](C)C(=O)NO)C(F)(F)F
InChIInChI=1S/C11H18F3N3O5/c1-5(9(19)17-21)15-7(11(12,13)14)4-8(18)16-6(2)10(20)22-3/h5-7,15,21H,4H2,1-3H3,(H,16,18)(H,17,19)/t5-,6-,7?/m0/s1
InChIKeyKJFUTUOPPXSIHA-WABBHOIFSA-N
XLogP-0.53
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate 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
methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate
CID 113497024
[(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate
CID 10864361
methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 102433771
methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 23278807
methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate
CID 65290947
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
methyl (2S)-2-(4-hydroxypentanoylamino)propanoate
CID 79200430
methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate
CID 56817538
3-(ethylamino)-4,4,4-trifluoro-N-propan-2-ylbutanamide
CID 88589073
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate (CID 10939159) is methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CC(N[C@@H](C)C(=O)NO)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate?
The InChIKey is KJFUTUOPPXSIHA-WABBHOIFSA-N. The full InChI is InChI=1S/C11H18F3N3O5/c1-5(9(19)17-21)15-7(11(12,13)14)4-8(18)16-6(2)10(20)22-3/h5-7,15,21H,4H2,1-3H3,(H,16,18)(H,17,19)/t5-,6-,7?/m0/s1.
What are the key properties of methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate?
methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate has a molecular weight of 329.28 g/mol, XLogP of -0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate is sourced from PubChem (CID 10939159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).