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

C19H26F3N3O5 — CID 11103577

IUPACbenzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)CC(N[C@@H](C)C(=O)NO)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26F3N3O5/c1-11(2)16(18(28)30-10-13-7-5-4-6-8-13)24-15(26)9-14(19(20,21)22)23-12(3)17(27)25-29/h4-8,11-12,14,16,23,29H,9-10H2,1-3H3,(H,24,26)(H,25,27)/t12-,14?,16-/m0/s1
InChIKeyMTBFVLYWHUOKDV-PDULFRILSA-N
MW433.43 g/mol
LogP1.68
Rot. Bonds10

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

benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate (PubChem CID 11103577) has the molecular formula C19H26F3N3O5 and a molecular weight of 433.43 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate
PubChem CID11103577
Molecular FormulaC19H26F3N3O5
Molecular Weight433.43 g/mol
Exact Mass433.18
IUPAC Namebenzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)CC(N[C@@H](C)C(=O)NO)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26F3N3O5/c1-11(2)16(18(28)30-10-13-7-5-4-6-8-13)24-15(26)9-14(19(20,21)22)23-12(3)17(27)25-29/h4-8,11-12,14,16,23,29H,9-10H2,1-3H3,(H,24,26)(H,25,27)/t12-,14?,16-/m0/s1
InChIKeyMTBFVLYWHUOKDV-PDULFRILSA-N
XLogP1.68
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 51.68
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'}

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Related Compounds

(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
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate
CID 10939159
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
CID 10668248
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
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate (CID 11103577) is benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate is CC(C)[C@H](NC(=O)CC(N[C@@H](C)C(=O)NO)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate?
The InChIKey is MTBFVLYWHUOKDV-PDULFRILSA-N. The full InChI is InChI=1S/C19H26F3N3O5/c1-11(2)16(18(28)30-10-13-7-5-4-6-8-13)24-15(26)9-14(19(20,21)22)23-12(3)17(27)25-29/h4-8,11-12,14,16,23,29H,9-10H2,1-3H3,(H,24,26)(H,25,27)/t12-,14?,16-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate?
benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate has a molecular weight of 433.43 g/mol, XLogP of 1.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]butanoate is sourced from PubChem (CID 11103577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).