methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate

C10H19NO2S — CID 43452222

IUPACmethyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate
SMILESCOC(=O)[C@@H](NC1CCSC1)C(C)C
InChIInChI=1S/C10H19NO2S/c1-7(2)9(10(12)13-3)11-8-4-5-14-6-8/h7-9,11H,4-6H2,1-3H3/t8?,9-/m0/s1
InChIKeyLHAHVPUOLYVGKP-GKAPJAKFSA-N
MW217.33 g/mol
LogP1.28
Rot. Bonds4

About methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate

methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate (PubChem CID 43452222) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate
PubChem CID43452222
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate
SMILESCOC(=O)[C@@H](NC1CCSC1)C(C)C
InChIInChI=1S/C10H19NO2S/c1-7(2)9(10(12)13-3)11-8-4-5-14-6-8/h7-9,11H,4-6H2,1-3H3/t8?,9-/m0/s1
InChIKeyLHAHVPUOLYVGKP-GKAPJAKFSA-N
XLogP1.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Isopropyl-5,5-dimethylthiazolidine-4-carboxylic acid
CID 98398
Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate hydrochloride
CID 85616588
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate hydrochloride
CID 146155229
(2S,4R)-2-methoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CID 172442491
4-Thiazolidinecarboxylic acid, 5,5-dimethyl-2-(1-methylethyl)-, hydrochloride (1:1)
CID 3014730
methyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
CID 18345630
Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate
CID 23436119
4-Thiazolidinecarboxylic acid, 2-(1,1-dimethylethyl)-, methyl ester
CID 589621
methyl (4S)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 10954656
methyl (4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 11542981
methyl (4S)-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11389701
methyl (2R,4R)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 97184103

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate (CID 43452222) is methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate is COC(=O)[C@@H](NC1CCSC1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate?
The InChIKey is LHAHVPUOLYVGKP-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-7(2)9(10(12)13-3)11-8-4-5-14-6-8/h7-9,11H,4-6H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate?
methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate has a molecular weight of 217.33 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(thiolan-3-ylamino)butanoate is sourced from PubChem (CID 43452222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).