methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate

C12H23NO2S — CID 18654159

IUPACmethyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)N[C@@H]1CCCCS1
InChIInChI=1S/C12H23NO2S/c1-9(2)8-10(12(14)15-3)13-11-6-4-5-7-16-11/h9-11,13H,4-8H2,1-3H3/t10?,11-/m0/s1
InChIKeyFLBCAESWZCXWMH-DTIOYNMSSA-N
MW245.39 g/mol
LogP2.41
Rot. Bonds5

About methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate

methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate (PubChem CID 18654159) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate
PubChem CID18654159
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)N[C@@H]1CCCCS1
InChIInChI=1S/C12H23NO2S/c1-9(2)8-10(12(14)15-3)13-11-6-4-5-7-16-11/h9-11,13H,4-8H2,1-3H3/t10?,11-/m0/s1
InChIKeyFLBCAESWZCXWMH-DTIOYNMSSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate hydrochloride
CID 146155229
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
CID 18345630
Methyl 4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate
CID 43404296
Ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 55129551
Methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 62873467
Methyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 79947342
Methyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 79952525
Methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate
CID 116615487
Methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate
CID 14321623
ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
CID 18654160
methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
CID 18654161
Methyl 2,2-dimethylthiomorpholine-3-carboxylate
CID 22592885

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate (CID 18654159) is methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate is COC(=O)C(CC(C)C)N[C@@H]1CCCCS1.
What is the InChIKey of methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate?
The InChIKey is FLBCAESWZCXWMH-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(2)8-10(12(14)15-3)13-11-6-4-5-7-16-11/h9-11,13H,4-8H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate?
methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate has a molecular weight of 245.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate is sourced from PubChem (CID 18654159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).