methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate

C14H29NO3S — CID 87760260

IUPACmethyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate
SMILESCC[C@H](C)C[C@@](C)(CC(=O)OC)NS(=O)C(C)(C)C
InChIInChI=1S/C14H29NO3S/c1-8-11(2)9-14(6,10-12(16)18-7)15-19(17)13(3,4)5/h11,15H,8-10H2,1-7H3/t11-,14-,19?/m0/s1
InChIKeyWZXJWYBQWAJHDP-DVKJCAQOSA-N
MW291.46 g/mol
LogP2.80
Rot. Bonds7

About methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate

methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate (PubChem CID 87760260) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate.

Molecular Properties

Compound Namemethyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate
PubChem CID87760260
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Namemethyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate
SMILESCC[C@H](C)C[C@@](C)(CC(=O)OC)NS(=O)C(C)(C)C
InChIInChI=1S/C14H29NO3S/c1-8-11(2)9-14(6,10-12(16)18-7)15-19(17)13(3,4)5/h11,15H,8-10H2,1-7H3/t11-,14-,19?/m0/s1
InChIKeyWZXJWYBQWAJHDP-DVKJCAQOSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(aminomethyl)-3,4-dimethylhexanoate
CID 66096199
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate
CID 139193294
methyl 3-(ethylamino)-3-methyldecanoate
CID 65234959
tert-butyl 3,3,5-trimethylheptanoate
CID 90721899
carbon dioxide;2-methyl-N-(3-methylpentan-3-yl)propane-2-sulfinamide
CID 157064590
methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59764170
methyl 3-(tert-butylsulfonylamino)-3-methylpentanoate
CID 158848770
dimethyl 5-ethyl-3,3-dimethylheptanedioate
CID 123685679
methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate
CID 101468581
(3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
CID 53233390
methyl 3,3-dimethylpentanoate
CID 3757207
(R)-N-[(2R)-butan-2-yl]-2-methylpropane-2-sulfinamide
CID 135056564

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate?
The IUPAC name of methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate (CID 87760260) is methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate.
What is the SMILES notation for methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate?
The canonical SMILES for methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate is CC[C@H](C)C[C@@](C)(CC(=O)OC)NS(=O)C(C)(C)C.
What is the InChIKey of methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate?
The InChIKey is WZXJWYBQWAJHDP-DVKJCAQOSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-8-11(2)9-14(6,10-12(16)18-7)15-19(17)13(3,4)5/h11,15H,8-10H2,1-7H3/t11-,14-,19?/m0/s1.
What are the key properties of methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate?
methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate has a molecular weight of 291.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate is sourced from PubChem (CID 87760260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).