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

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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).