methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate

C14H29NO2S — CID 64710020

IUPACmethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)SCC(C)C)NC(C)C
InChIInChI=1S/C14H29NO2S/c1-10(2)9-18-12(5)8-14(6,13(16)17-7)15-11(3)4/h10-12,15H,8-9H2,1-7H3
InChIKeyMXSSSGZAPKEFJW-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.08
Rot. Bonds8

About methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate

methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate (PubChem CID 64710020) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
PubChem CID64710020
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)SCC(C)C)NC(C)C
InChIInChI=1S/C14H29NO2S/c1-10(2)9-18-12(5)8-14(6,13(16)17-7)15-11(3)4/h10-12,15H,8-9H2,1-7H3
InChIKeyMXSSSGZAPKEFJW-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79670909
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
CID 64709746
methyl 2-(cyclopropylamino)-2-methyl-4-(2-methylpropylsulfanyl)pentanoate
CID 64711964
ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79671974
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
methyl 2-methyl-4-[methyl(3-methylbutan-2-yl)amino]-2-(propan-2-ylamino)pentanoate
CID 64709198
methyl 3-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66136846
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603
ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
CID 107755385
methyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64711400

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate?
The IUPAC name of methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate (CID 64710020) is methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate is COC(=O)C(C)(CC(C)SCC(C)C)NC(C)C.
What is the InChIKey of methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate?
The InChIKey is MXSSSGZAPKEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-10(2)9-18-12(5)8-14(6,13(16)17-7)15-11(3)4/h10-12,15H,8-9H2,1-7H3.
What are the key properties of methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate?
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate has a molecular weight of 275.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 64710020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).