methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate

C10H21NO2S — CID 79623355

IUPACmethyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCCCSC
InChIInChI=1S/C10H21NO2S/c1-10(2,9(12)13-3)8-11-6-5-7-14-4/h11H,5-8H2,1-4H3
InChIKeySYSIVUPNUNYNAT-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.53
Rot. Bonds7

About methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate

methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate (PubChem CID 79623355) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate
PubChem CID79623355
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Namemethyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCCCSC
InChIInChI=1S/C10H21NO2S/c1-10(2,9(12)13-3)8-11-6-5-7-14-4/h11H,5-8H2,1-4H3
InChIKeySYSIVUPNUNYNAT-UHFFFAOYSA-N
XLogP1.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.53
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

2,2-dimethyl-3-(4-methylsulfanylbutylamino)propanamide
CID 106275046
methyl 3-(2-methoxyethylamino)-2,2-dimethylpropanoate
CID 79629121
methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate
CID 82944131
methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate
CID 106427471
2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol
CID 66169425
methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate
CID 13049576
2,2-dimethyl-N-(3-methylsulfanylpropyl)butan-1-amine
CID 103699635
methyl 3-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2,2-dimethylpropanoate
CID 79623662
2-methyl-1-(3-methylsulfanylpropylamino)pentan-2-ol
CID 106290245
methyl 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]propanoate
CID 82724655
methyl 3-[2-(2-ethoxy-2-oxoethoxy)ethylamino]-2,2-dimethylpropanoate
CID 114283912
methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate
CID 79629616

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate (CID 79623355) is methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate is COC(=O)C(C)(C)CNCCCSC.
What is the InChIKey of methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate?
The InChIKey is SYSIVUPNUNYNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-10(2,9(12)13-3)8-11-6-5-7-14-4/h11H,5-8H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate?
methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate has a molecular weight of 219.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate is sourced from PubChem (CID 79623355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).