methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate

C12H23NO3S — CID 106495684

IUPACmethyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate
SMILESCOC(=O)C(C)(N)CC(C)SCC1CCCO1
InChIInChI=1S/C12H23NO3S/c1-9(7-12(2,13)11(14)15-3)17-8-10-5-4-6-16-10/h9-10H,4-8,13H2,1-3H3
InChIKeyCYJZEWBILWUPOH-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.57
Rot. Bonds6

About methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate

methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate (PubChem CID 106495684) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate
PubChem CID106495684
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate
SMILESCOC(=O)C(C)(N)CC(C)SCC1CCCO1
InChIInChI=1S/C12H23NO3S/c1-9(7-12(2,13)11(14)15-3)17-8-10-5-4-6-16-10/h9-10H,4-8,13H2,1-3H3
InChIKeyCYJZEWBILWUPOH-UHFFFAOYSA-N
XLogP1.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Propan-2-yl 2-amino-4-methyl-3-propan-2-ylsulfanylpentanoate
CID 153389529
Ethane;propan-2-yl 2-amino-3-ethylsulfanyl-4-methylpentanoate
CID 153389535
methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate
CID 10376224
methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate
CID 11819881
Methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261313
Ethyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261506
Methyl 2-amino-5-butylsulfanyl-2-methylpentanoate
CID 61929285
Ethyl 2-amino-5-butylsulfanyl-2-methylpentanoate
CID 61929286
Ethyl 2-amino-2-methyl-6-(2-methylpropylsulfanyl)hexanoate
CID 61929508
Ethyl 2-amino-6-butylsulfanyl-2-methylhexanoate
CID 61931315
Methyl 2-amino-2-methyl-5-(2-methylpropylsulfanyl)pentanoate
CID 61931317
Ethyl 2-amino-2-methyl-5-(2-methylpropylsulfanyl)pentanoate
CID 61931318

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate?
The IUPAC name of methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate (CID 106495684) is methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate is COC(=O)C(C)(N)CC(C)SCC1CCCO1.
What is the InChIKey of methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate?
The InChIKey is CYJZEWBILWUPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9(7-12(2,13)11(14)15-3)17-8-10-5-4-6-16-10/h9-10H,4-8,13H2,1-3H3.
What are the key properties of methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate?
methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate has a molecular weight of 261.39 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanoate is sourced from PubChem (CID 106495684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).