1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate

C10H19NO2S2 — CID 14132523

IUPAC1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC1SCCCS1
InChIInChI=1S/C10H19NO2S2/c1-7(2)9(11)10(12)13-6-8-14-4-3-5-15-8/h7-9H,3-6,11H2,1-2H3/t9-/m0/s1
InChIKeyGVYDBWQCVIEALK-VIFPVBQESA-N
MW249.40 g/mol
LogP1.71
Rot. Bonds4

About 1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate

1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 14132523) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is 1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate
PubChem CID14132523
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Name1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC1SCCCS1
InChIInChI=1S/C10H19NO2S2/c1-7(2)9(11)10(12)13-6-8-14-4-3-5-15-8/h7-9H,3-6,11H2,1-2H3/t9-/m0/s1
InChIKeyGVYDBWQCVIEALK-VIFPVBQESA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexylmethyl 2-amino-3-methylbutanoate
CID 62383261
1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101031319
iodomethyl (2S)-2-amino-3-methylbutanoate
CID 141352500
iodo 2-amino-3-methylbutanoate
CID 76549706
2-methylpropanoyloxymethyl 2-amino-3-methylbutanoate
CID 156731483
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
(2-ethylcyclohexyl) 2-amino-3-methylbutanoate
CID 61277440
amino (2R)-2-amino-3-methylbutanoate
CID 135308017
cyclopropylmethyl 2-amino-3-methylpentanoate
CID 61150459
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518

Frequently Asked Questions

What is the IUPAC name of 1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of 1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate (CID 14132523) is 1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for 1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for 1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCC1SCCCS1.
What is the InChIKey of 1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is GVYDBWQCVIEALK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO2S2/c1-7(2)9(11)10(12)13-6-8-14-4-3-5-15-8/h7-9H,3-6,11H2,1-2H3/t9-/m0/s1.
What are the key properties of 1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate?
1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 249.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithian-2-ylmethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 14132523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).