ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate

C12H23NO2S — CID 18654160

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

About ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate

ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate (PubChem CID 18654160) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
PubChem CID18654160
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nameethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
SMILESCCOC(=O)C(N[C@@H]1CCCCS1)C(C)C
InChIInChI=1S/C12H23NO2S/c1-4-15-12(14)11(9(2)3)13-10-7-5-6-8-16-10/h9-11,13H,4-8H2,1-3H3/t10-,11?/m0/s1
InChIKeyLLLDOVXWEYUXSL-VUWPPUDQSA-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
(S)-tert-Butyl 2,2-dimethylthiomorpholine-3-carboxylate
CID 12985820
methyl 4-methylsulfanyl-2-[[(2S)-oxan-2-yl]amino]butanoate
CID 18654157
methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate
CID 18654159
methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
CID 18654161
Methyl 2-[(2-amino-3-methylpentyl)amino]-4-methylsulfanylbutanoate
CID 19739660
Methyl 5,5-dimethyl-2-propyl-1,3-thiazolidine-4-carboxylate
CID 20614748
Propyl 5,5-dimethyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 21431793
Tert-butyl 2,2-dimethylthiomorpholine-3-carboxylate
CID 22592868
Methyl 2,2-dimethylthiomorpholine-3-carboxylate
CID 22592885
methyl (2S)-2-[[(2R,3S)-2-amino-3-methylpentyl]amino]-4-methylsulfanylbutanoate
CID 22846552

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate (CID 18654160) is ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate is CCOC(=O)C(N[C@@H]1CCCCS1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate?
The InChIKey is LLLDOVXWEYUXSL-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-15-12(14)11(9(2)3)13-10-7-5-6-8-16-10/h9-11,13H,4-8H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate?
ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate 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 ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate is sourced from PubChem (CID 18654160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).