(2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid

C11H21NO4 — CID 58690969

IUPAC(2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)NC(=O)O[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)16-9(15)12-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1
InChIKeyYROOORHMKFKUBH-SSDOTTSWSA-N
MW231.29 g/mol
LogP2.01
Rot. Bonds2

About (2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid

(2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid (PubChem CID 58690969) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid
PubChem CID58690969
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)NC(=O)O[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)16-9(15)12-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1
InChIKeyYROOORHMKFKUBH-SSDOTTSWSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)butan-2-yl N-tert-butylcarbamate
CID 118420980
[(2S)-1-hydroxy-3-methylbutan-2-yl] N-tert-butylcarbamate
CID 174937493
(1-amino-1-oxopropan-2-yl) N-tert-butylcarbamate
CID 174489750
[(2S)-but-3-yn-2-yl] N-tert-butylcarbamate
CID 142798717
(2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid
CID 102177244
[(2R)-1-hydroxy-4-methylpentan-2-yl] N-tert-butylcarbamate
CID 54532018
(1-cyano-2-cyclopropylethyl) N-tert-butylcarbamate
CID 142794437
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
6-hydroxyhexan-3-yl N-tert-butylcarbamate
CID 87693864
tert-butylcarbamoyl (2S)-2-aminopropanoate
CID 90807776
(3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate
CID 175310524
[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
CID 175522325

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid (CID 58690969) is (2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid is CC(C)(C)NC(=O)O[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid?
The InChIKey is YROOORHMKFKUBH-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)16-9(15)12-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1.
What are the key properties of (2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid?
(2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 58690969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).