tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide

C14H25NO6S — CID 162157432

IUPACtert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide
SMILESC[C@@H](CC(=O)OC(C)(C)C)C(=O)NC1CCCC1.O=S(=O)=O
InChIInChI=1S/C14H25NO3.O3S/c1-10(9-12(16)18-14(2,3)4)13(17)15-11-7-5-6-8-11;1-4(2)3/h10-11H,5-9H2,1-4H3,(H,15,17);/t10-;/m0./s1
InChIKeyZMACATHFKXBJQS-PPHPATTJSA-N
MW335.42 g/mol
LogP1.41
Rot. Bonds4

About tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide

tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide (PubChem CID 162157432) has the molecular formula C14H25NO6S and a molecular weight of 335.42 g/mol. Its IUPAC name is tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide.

Molecular Properties

Compound Nametert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide
PubChem CID162157432
Molecular FormulaC14H25NO6S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Nametert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide
SMILESC[C@@H](CC(=O)OC(C)(C)C)C(=O)NC1CCCC1.O=S(=O)=O
InChIInChI=1S/C14H25NO3.O3S/c1-10(9-12(16)18-14(2,3)4)13(17)15-11-7-5-6-8-11;1-4(2)3/h10-11H,5-9H2,1-4H3,(H,15,17);/t10-;/m0./s1
InChIKeyZMACATHFKXBJQS-PPHPATTJSA-N
XLogP1.41
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-(cyclohexylamino)butanoate
CID 157049067
4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate
CID 66586456
4-O-tert-butyl 1-O-methyl (2R)-2-(cyclopentylamino)butanedioate
CID 66586454
N-cyclopentyl-2-methylbutanamide;methane
CID 159941857
tert-butyl 4-(cyclobutylamino)-4-oxobutanoate
CID 106707367
tert-butyl N-[1-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 94147044
(2R)-N-cyclobutyl-2-methylbutanamide
CID 129182523
N-cyclohexyl-2-methyl-3-(methylamino)propanamide
CID 79195893
(2S)-N-cyclopentyl-3-hydroxy-2-methylbutanamide;sulfur trioxide
CID 159843119
tert-butyl N-[(2R)-1-(cyclohexylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate;carbonic acid
CID 68800624
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
tert-butyl 2-[[(1R)-1-cyclohexylethyl]amino]acetate
CID 81386235

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide?
The IUPAC name of tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide (CID 162157432) is tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide.
What is the SMILES notation for tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide?
The canonical SMILES for tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide is C[C@@H](CC(=O)OC(C)(C)C)C(=O)NC1CCCC1.O=S(=O)=O.
What is the InChIKey of tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide?
The InChIKey is ZMACATHFKXBJQS-PPHPATTJSA-N. The full InChI is InChI=1S/C14H25NO3.O3S/c1-10(9-12(16)18-14(2,3)4)13(17)15-11-7-5-6-8-11;1-4(2)3/h10-11H,5-9H2,1-4H3,(H,15,17);/t10-;/m0./s1.
What are the key properties of tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide?
tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide has a molecular weight of 335.42 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide is sourced from PubChem (CID 162157432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).