methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate

C14H29NO2S — CID 107756143

IUPACmethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
SMILESCCCNC(C)(CCSCCC(C)C)C(=O)OC
InChIInChI=1S/C14H29NO2S/c1-6-9-15-14(4,13(16)17-5)8-11-18-10-7-12(2)3/h12,15H,6-11H2,1-5H3
InChIKeyINKRIOJCZLITFO-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.09
Rot. Bonds10

About methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate

methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate (PubChem CID 107756143) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
PubChem CID107756143
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
SMILESCCCNC(C)(CCSCCC(C)C)C(=O)OC
InChIInChI=1S/C14H29NO2S/c1-6-9-15-14(4,13(16)17-5)8-11-18-10-7-12(2)3/h12,15H,6-11H2,1-5H3
InChIKeyINKRIOJCZLITFO-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.09
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

methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756184
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid
CID 107756213
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoic acid
CID 107756173
methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64710823
ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340
2-methyl-2-(3-methylbutylamino)pentanoic acid
CID 43619536
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311
methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propylamino)propanoate
CID 79670915

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate?
The IUPAC name of methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate (CID 107756143) is methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate.
What is the SMILES notation for methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate?
The canonical SMILES for methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate is CCCNC(C)(CCSCCC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate?
The InChIKey is INKRIOJCZLITFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-6-9-15-14(4,13(16)17-5)8-11-18-10-7-12(2)3/h12,15H,6-11H2,1-5H3.
What are the key properties of methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate?
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate has a molecular weight of 275.46 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate is sourced from PubChem (CID 107756143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).