tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate

C13H20Cl3NO5 — CID 87469449

IUPACtert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate
SMILESC[C@@H](C(=O)C(C)(O)C(=O)OC(C)(C)C)N(C)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl3NO5/c1-7(17(6)9(19)13(14,15)16)8(18)12(5,21)10(20)22-11(2,3)4/h7,21H,1-6H3/t7-,12?/m0/s1
InChIKeyJYYMDBWBBLPTRB-KAJCPDDVSA-N
MW376.66 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate

tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate (PubChem CID 87469449) has the molecular formula C13H20Cl3NO5 and a molecular weight of 376.66 g/mol. Its IUPAC name is tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate
PubChem CID87469449
Molecular FormulaC13H20Cl3NO5
Molecular Weight376.66 g/mol
Exact Mass375.04
IUPAC Nametert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate
SMILESC[C@@H](C(=O)C(C)(O)C(=O)OC(C)(C)C)N(C)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl3NO5/c1-7(17(6)9(19)13(14,15)16)8(18)12(5,21)10(20)22-11(2,3)4/h7,21H,1-6H3/t7-,12?/m0/s1
InChIKeyJYYMDBWBBLPTRB-KAJCPDDVSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.66
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate
CID 87472628
tert-butyl N-(4-chloro-3-oxobutan-2-yl)-N-methylcarbamate
CID 104701196
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl (2S)-2-[4-(dimethylamino)but-2-enoyl-methylamino]propanoate
CID 172553702
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
2-hydroxy-N-(1-hydroxyethyl)-N,2-dimethylpropanamide
CID 163668609
tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate
CID 163994359
(2S)-3-hydroxy-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 10922862
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate?
The IUPAC name of tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate (CID 87469449) is tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate is C[C@@H](C(=O)C(C)(O)C(=O)OC(C)(C)C)N(C)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate?
The InChIKey is JYYMDBWBBLPTRB-KAJCPDDVSA-N. The full InChI is InChI=1S/C13H20Cl3NO5/c1-7(17(6)9(19)13(14,15)16)8(18)12(5,21)10(20)22-11(2,3)4/h7,21H,1-6H3/t7-,12?/m0/s1.
What are the key properties of tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate?
tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate has a molecular weight of 376.66 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate is sourced from PubChem (CID 87469449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).