methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate

C9H19NO2S — CID 79630231

IUPACmethyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSCCCN
InChIInChI=1S/C9H19NO2S/c1-9(2,8(11)12-3)7-13-6-4-5-10/h4-7,10H2,1-3H3
InChIKeyVNCKQVKKEBNBMW-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.27
Rot. Bonds6

About methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate

methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate (PubChem CID 79630231) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate
PubChem CID79630231
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSCCCN
InChIInChI=1S/C9H19NO2S/c1-9(2,8(11)12-3)7-13-6-4-5-10/h4-7,10H2,1-3H3
InChIKeyVNCKQVKKEBNBMW-UHFFFAOYSA-N
XLogP1.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate
CID 59269951
1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol
CID 66216823
3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide
CID 66218595
methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate
CID 15035410
methyl 3-(4-aminobutanoylamino)-2,2-dimethylpropanoate
CID 119326927
2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 91077038
methyl 2,5-diamino-2-hydroxypentanoate
CID 139916630
dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
CID 22364631
methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate
CID 59117330
methyl 5-amino-2,2-diethylpentanoate
CID 18784900
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
3-(methoxymethylsulfanyl)propan-1-amine
CID 66219789

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate (CID 79630231) is methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSCCCN.
What is the InChIKey of methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate?
The InChIKey is VNCKQVKKEBNBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(2,8(11)12-3)7-13-6-4-5-10/h4-7,10H2,1-3H3.
What are the key properties of methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate?
methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate has a molecular weight of 205.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 79630231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).