methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate

C9H12N2O4S — CID 66832658

IUPACmethyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)OCc1cncs1
InChIInChI=1S/C9H12N2O4S/c1-6(8(12)14-2)11-9(13)15-4-7-3-10-5-16-7/h3,5-6H,4H2,1-2H3,(H,11,13)/t6-/m0/s1
InChIKeyGXPREEJBFVTIRS-LURJTMIESA-N
MW244.27 g/mol
LogP0.93
Rot. Bonds4

About methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate

methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate (PubChem CID 66832658) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate
PubChem CID66832658
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Namemethyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)OCc1cncs1
InChIInChI=1S/C9H12N2O4S/c1-6(8(12)14-2)11-9(13)15-4-7-3-10-5-16-7/h3,5-6H,4H2,1-2H3,(H,11,13)/t6-/m0/s1
InChIKeyGXPREEJBFVTIRS-LURJTMIESA-N
XLogP0.93
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate (CID 66832658) is methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate is COC(=O)[C@H](C)NC(=O)OCc1cncs1.
What is the InChIKey of methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate?
The InChIKey is GXPREEJBFVTIRS-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-6(8(12)14-2)11-9(13)15-4-7-3-10-5-16-7/h3,5-6H,4H2,1-2H3,(H,11,13)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate?
methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate has a molecular weight of 244.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 66832658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).