methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate

C13H27NO2S — CID 64709268

IUPACmethyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CC(C)SC(C)CC)C(=O)OC
InChIInChI=1S/C13H27NO2S/c1-7-10(3)17-11(4)9-13(5,14-8-2)12(15)16-6/h10-11,14H,7-9H2,1-6H3
InChIKeyZFLLVVQTHJLINO-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.84
Rot. Bonds8

About methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate

methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate (PubChem CID 64709268) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate
PubChem CID64709268
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Namemethyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CC(C)SC(C)CC)C(=O)OC
InChIInChI=1S/C13H27NO2S/c1-7-10(3)17-11(4)9-13(5,14-8-2)12(15)16-6/h10-11,14H,7-9H2,1-6H3
InChIKeyZFLLVVQTHJLINO-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(ethylamino)-4-(2-ethylbutoxy)-2-methylpentanoate
CID 114208556
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
CID 64709746
methyl 4-ethylsulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64710823
methyl 2-(ethylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate
CID 107755163
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 4-(2-butoxyethoxy)-2-(ethylamino)-2-methylpentanoate
CID 64706315
methyl 2-(ethylamino)-2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]pentanoate
CID 64711767
methyl 2-(ethylamino)-2-methyl-4-phenoxypentanoate
CID 64706852
methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756184
methyl 2-(ethylamino)-4-[3-methoxypropyl(methyl)amino]-2-methylpentanoate
CID 64703757
methyl 4-[cyclopropylmethyl(propan-2-yl)amino]-2-(ethylamino)-2-methylpentanoate
CID 64710892
methyl 2-(ethylamino)-2-methyl-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate
CID 66275923

Frequently Asked Questions

What is the IUPAC name of methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate?
The IUPAC name of methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate (CID 64709268) is methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate.
What is the SMILES notation for methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate?
The canonical SMILES for methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate is CCNC(C)(CC(C)SC(C)CC)C(=O)OC.
What is the InChIKey of methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate?
The InChIKey is ZFLLVVQTHJLINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-7-10(3)17-11(4)9-13(5,14-8-2)12(15)16-6/h10-11,14H,7-9H2,1-6H3.
What are the key properties of methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate?
methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate has a molecular weight of 261.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butan-2-ylsulfanyl-2-(ethylamino)-2-methylpentanoate is sourced from PubChem (CID 64709268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).