methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate

C13H25NO2S — CID 79956844

IUPACmethyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate
SMILESCCC(C)C(NC1CCCSC1C)C(=O)OC
InChIInChI=1S/C13H25NO2S/c1-5-9(2)12(13(15)16-4)14-11-7-6-8-17-10(11)3/h9-12,14H,5-8H2,1-4H3
InChIKeyMCYGBXNSXCWZIM-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.45
Rot. Bonds5

About methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate

methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate (PubChem CID 79956844) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate
PubChem CID79956844
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Namemethyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate
SMILESCCC(C)C(NC1CCCSC1C)C(=O)OC
InChIInChI=1S/C13H25NO2S/c1-5-9(2)12(13(15)16-4)14-11-7-6-8-17-10(11)3/h9-12,14H,5-8H2,1-4H3
InChIKeyMCYGBXNSXCWZIM-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-[(2-methyloxolan-3-yl)amino]pentanoate
CID 82727620
2-[(2-methylthian-3-yl)amino]propanamide
CID 79957724
N-(3-ethylpentan-2-yl)-2-methylthian-3-amine
CID 79957150
methyl 3-methyl-2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]amino]pentanoate
CID 113242246
2-[(2-methylthian-3-yl)amino]propan-1-ol
CID 79957366
methyl 2-[(3,5-dimethylcyclohexyl)amino]-3-methylpentanoate
CID 64753370
methyl 2-(thiolane-2-carbonyl)butanoate
CID 80638225
methyl 2-[(3-cyclopropylcyclohexyl)amino]-3-methylpentanoate
CID 64593904
methyl 2-(cyclopropylmethylamino)-3-methylpentanoate
CID 43732464
methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate
CID 174067701
2-methyl-N-pent-1-yn-3-ylthian-3-amine
CID 106224949
2-cyclopropyl-2-[(2-methylthian-3-yl)amino]acetic acid
CID 79952090

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate (CID 79956844) is methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate is CCC(C)C(NC1CCCSC1C)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate?
The InChIKey is MCYGBXNSXCWZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-5-9(2)12(13(15)16-4)14-11-7-6-8-17-10(11)3/h9-12,14H,5-8H2,1-4H3.
What are the key properties of methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate?
methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate has a molecular weight of 259.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-methylthian-3-yl)amino]pentanoate is sourced from PubChem (CID 79956844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).