methyl 4-(tert-butylsulfinylamino)butanoate

C9H19NO3S — CID 141328715

IUPACmethyl 4-(tert-butylsulfinylamino)butanoate
SMILESCOC(=O)CCCNS(=O)C(C)(C)C
InChIInChI=1S/C9H19NO3S/c1-9(2,3)14(12)10-7-5-6-8(11)13-4/h10H,5-7H2,1-4H3
InChIKeyBYZXPVIQSQSCDB-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.99
Rot. Bonds5

About methyl 4-(tert-butylsulfinylamino)butanoate

methyl 4-(tert-butylsulfinylamino)butanoate (PubChem CID 141328715) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is methyl 4-(tert-butylsulfinylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(tert-butylsulfinylamino)butanoate
PubChem CID141328715
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Namemethyl 4-(tert-butylsulfinylamino)butanoate
SMILESCOC(=O)CCCNS(=O)C(C)(C)C
InChIInChI=1S/C9H19NO3S/c1-9(2,3)14(12)10-7-5-6-8(11)13-4/h10H,5-7H2,1-4H3
InChIKeyBYZXPVIQSQSCDB-UHFFFAOYSA-N
XLogP0.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromopropyl)-2-methylpropane-2-sulfinamide
CID 88996323
N-(2-methoxyethyl)-2-methylpropane-2-sulfinamide
CID 130418047
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
methyl 4-(2-methylbutan-2-ylamino)butanoate
CID 43377779
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
dimethyl 2,2-dimethylhexanedioate
CID 28400

Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylsulfinylamino)butanoate?
The IUPAC name of methyl 4-(tert-butylsulfinylamino)butanoate (CID 141328715) is methyl 4-(tert-butylsulfinylamino)butanoate.
What is the SMILES notation for methyl 4-(tert-butylsulfinylamino)butanoate?
The canonical SMILES for methyl 4-(tert-butylsulfinylamino)butanoate is COC(=O)CCCNS(=O)C(C)(C)C.
What is the InChIKey of methyl 4-(tert-butylsulfinylamino)butanoate?
The InChIKey is BYZXPVIQSQSCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-9(2,3)14(12)10-7-5-6-8(11)13-4/h10H,5-7H2,1-4H3.
What are the key properties of methyl 4-(tert-butylsulfinylamino)butanoate?
methyl 4-(tert-butylsulfinylamino)butanoate has a molecular weight of 221.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylsulfinylamino)butanoate is sourced from PubChem (CID 141328715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).