methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate

C14H22N2O4S — CID 18759138

IUPACmethyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OCc1cnc(C(C)C)s1)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-8(2)11(13(17)19-5)16-14(18)20-7-10-6-15-12(21-10)9(3)4/h6,8-9,11H,7H2,1-5H3,(H,16,18)
InChIKeyPUMHLVIVUBEQEX-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.69
Rot. Bonds6

About methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate

methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate (PubChem CID 18759138) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate
PubChem CID18759138
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OCc1cnc(C(C)C)s1)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-8(2)11(13(17)19-5)16-14(18)20-7-10-6-15-12(21-10)9(3)4/h6,8-9,11H,7H2,1-5H3,(H,16,18)
InChIKeyPUMHLVIVUBEQEX-UHFFFAOYSA-N
XLogP2.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate (CID 18759138) is methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate is COC(=O)C(NC(=O)OCc1cnc(C(C)C)s1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate?
The InChIKey is PUMHLVIVUBEQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-8(2)11(13(17)19-5)16-14(18)20-7-10-6-15-12(21-10)9(3)4/h6,8-9,11H,7H2,1-5H3,(H,16,18).
What are the key properties of methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate?
methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate has a molecular weight of 314.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate is sourced from PubChem (CID 18759138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).