tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate

C11H21NO4 — CID 87472628

IUPACtert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate
SMILESCN[C@@H](C)C(=O)C(C)(O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(12-6)8(13)11(5,15)9(14)16-10(2,3)4/h7,12,15H,1-6H3/t7-,11?/m0/s1
InChIKeyGMIFYSNSGNCXOT-RGENBBCFSA-N
MW231.29 g/mol
LogP0.26
Rot. Bonds4

About tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate

tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate (PubChem CID 87472628) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate
PubChem CID87472628
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate
SMILESCN[C@@H](C)C(=O)C(C)(O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(12-6)8(13)11(5,15)9(14)16-10(2,3)4/h7,12,15H,1-6H3/t7-,11?/m0/s1
InChIKeyGMIFYSNSGNCXOT-RGENBBCFSA-N
XLogP0.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,2-dimethyl-4-(methylamino)pentan-3-one;sulfane
CID 160564575
tert-butyl (4S)-2-hydroxy-2-methyl-4-[methyl-(2,2,2-trichloroacetyl)amino]-3-oxopentanoate
CID 87469449
tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate
CID 58446238
tert-butyl 2-methyl-2-(methylamino)propanoate
CID 20649466
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
N-(2-hydroxy-2-methylpropyl)-2-(methylamino)propanamide
CID 65106945
tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate
CID 87855920
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
tert-butyl (2S)-2-[[(2S)-2-amino-2,3-dimethylbutanoyl]amino]-2,3-dimethylbutanoate
CID 11415372
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
(2S)-4-methyl-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 122703475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate?
The IUPAC name of tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate (CID 87472628) is tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate is CN[C@@H](C)C(=O)C(C)(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate?
The InChIKey is GMIFYSNSGNCXOT-RGENBBCFSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(12-6)8(13)11(5,15)9(14)16-10(2,3)4/h7,12,15H,1-6H3/t7-,11?/m0/s1.
What are the key properties of tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate?
tert-butyl (4S)-2-hydroxy-2-methyl-4-(methylamino)-3-oxopentanoate has a molecular weight of 231.29 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 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-(methylamino)-3-oxopentanoate is sourced from PubChem (CID 87472628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).