methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate

C13H20N2O4S — CID 58276950

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1csc(C)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4S/c1-8-14-9(7-20-8)6-10(11(16)18-5)15-12(17)19-13(2,3)4/h7,10H,6H2,1-5H3,(H,15,17)/t10-/m0/s1
InChIKeyPFHYKCZYONYLSX-JTQLQIEISA-N
MW300.38 g/mol
LogP2.06
Rot. Bonds4

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate (PubChem CID 58276950) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate
PubChem CID58276950
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1csc(C)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4S/c1-8-14-9(7-20-8)6-10(11(16)18-5)15-12(17)19-13(2,3)4/h7,10H,6H2,1-5H3,(H,15,17)/t10-/m0/s1
InChIKeyPFHYKCZYONYLSX-JTQLQIEISA-N
XLogP2.06
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate (CID 58276950) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate is COC(=O)[C@H](Cc1csc(C)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate?
The InChIKey is PFHYKCZYONYLSX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8-14-9(7-20-8)6-10(11(16)18-5)15-12(17)19-13(2,3)4/h7,10H,6H2,1-5H3,(H,15,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate has a molecular weight of 300.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methyl-1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 58276950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).