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

C11H21NO2S — CID 18654161

IUPACmethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
SMILESCOC(=O)C(N[C@@H]1CCCCS1)C(C)C
InChIInChI=1S/C11H21NO2S/c1-8(2)10(11(13)14-3)12-9-6-4-5-7-15-9/h8-10,12H,4-7H2,1-3H3/t9-,10?/m0/s1
InChIKeyXHFCIWTZKLOGCM-RGURZIINSA-N
MW231.36 g/mol
LogP2.02
Rot. Bonds4

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

methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate (PubChem CID 18654161) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
PubChem CID18654161
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
SMILESCOC(=O)C(N[C@@H]1CCCCS1)C(C)C
InChIInChI=1S/C11H21NO2S/c1-8(2)10(11(13)14-3)12-9-6-4-5-7-15-9/h8-10,12H,4-7H2,1-3H3/t9-,10?/m0/s1
InChIKeyXHFCIWTZKLOGCM-RGURZIINSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.02
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
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Methyl 2-butyl-1,3-thiazolidine-4-carboxylate
CID 15497759
Methyl 4-thia-7-azaspiro[2.5]octane-8-carboxylate
CID 14321623
d,l-Methionine, N-isovaleryl-, methyl ester
CID 22213606
(S)-tert-Butyl 2,2-dimethylthiomorpholine-3-carboxylate
CID 12985820
methyl (4R)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 14943673
methyl 4-methyl-2-[[(2S)-thian-2-yl]amino]pentanoate
CID 18654159
ethyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate
CID 18654160
Methyl 2-(isobutylamino)-4-(methylsulphanyl)butanoate
CID 18786187
Methyl 2-[(2-amino-3-methylpentyl)amino]-4-methylsulfanylbutanoate
CID 19739660
Methyl 2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 20614726

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate (CID 18654161) is methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate is COC(=O)C(N[C@@H]1CCCCS1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate?
The InChIKey is XHFCIWTZKLOGCM-RGURZIINSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8(2)10(11(13)14-3)12-9-6-4-5-7-15-9/h8-10,12H,4-7H2,1-3H3/t9-,10?/m0/s1.
What are the key properties of methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate?
methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate has a molecular weight of 231.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[(2S)-thian-2-yl]amino]butanoate is sourced from PubChem (CID 18654161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).