methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate

C11H20N2O3S2 — CID 103264379

IUPACmethyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate
SMILESCOC(=O)C(CNCC1CSCCS1)NC(C)=O
InChIInChI=1S/C11H20N2O3S2/c1-8(14)13-10(11(15)16-2)6-12-5-9-7-17-3-4-18-9/h9-10,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyQEOXABARXIHVBF-UHFFFAOYSA-N
MW292.43 g/mol
LogP0.10
Rot. Bonds6

About methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate

methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate (PubChem CID 103264379) has the molecular formula C11H20N2O3S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate
PubChem CID103264379
Molecular FormulaC11H20N2O3S2
Molecular Weight292.43 g/mol
Exact Mass292.09
IUPAC Namemethyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate
SMILESCOC(=O)C(CNCC1CSCCS1)NC(C)=O
InChIInChI=1S/C11H20N2O3S2/c1-8(14)13-10(11(15)16-2)6-12-5-9-7-17-3-4-18-9/h9-10,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyQEOXABARXIHVBF-UHFFFAOYSA-N
XLogP0.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106990535
(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol
CID 104866322
methyl 2-methyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107295831
methyl 2-acetamido-3-(2,2-dimethylpropylamino)propanoate
CID 103242854
4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid
CID 103264360
methyl 2-acetamido-3-[(2-ethyloxolan-3-yl)methylamino]propanoate
CID 114106525
methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate
CID 114131415
methyl 2-acetamido-3-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]propanoate
CID 103243768
methyl 2-acetamido-3-(2,3-dimethylbutylamino)propanoate
CID 103254421
methyl 2-acetamido-3-(2-ethylbutylamino)propanoate
CID 103267065
methyl 2-acetamido-3-(2-ethoxyethylamino)propanoate
CID 103230126
methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate
CID 103259913

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate (CID 103264379) is methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate is COC(=O)C(CNCC1CSCCS1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate?
The InChIKey is QEOXABARXIHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S2/c1-8(14)13-10(11(15)16-2)6-12-5-9-7-17-3-4-18-9/h9-10,12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate?
methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate has a molecular weight of 292.43 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate is sourced from PubChem (CID 103264379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).