methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate

C16H24N2O4S — CID 169194398

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
SMILESCOC(=O)C(CC1CCCc2scnc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)22-15(20)18-11(14(19)21-4)8-10-6-5-7-12-13(10)17-9-23-12/h9-11H,5-8H2,1-4H3,(H,18,20)
InChIKeyPRCDGTZPQNYJEO-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate (PubChem CID 169194398) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
PubChem CID169194398
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
SMILESCOC(=O)C(CC1CCCc2scnc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)22-15(20)18-11(14(19)21-4)8-10-6-5-7-12-13(10)17-9-23-12/h9-11H,5-8H2,1-4H3,(H,18,20)
InChIKeyPRCDGTZPQNYJEO-UHFFFAOYSA-N
XLogP3.02
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate with MolForge

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Related Compounds

tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate
CID 169193517
methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
CID 169193789
methyl 2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 169193877
Methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
CID 169193948
methyl 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169194070
Methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate;hydrochloride
CID 170166253
Methyl 2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 170166940
methyl 2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 169193790
Methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 169193949
Methyl 2-[(2-amino-3-cyclopropylpropanoyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate
CID 170166254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate (CID 169194398) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate is COC(=O)C(CC1CCCc2scnc21)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate?
The InChIKey is PRCDGTZPQNYJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-16(2,3)22-15(20)18-11(14(19)21-4)8-10-6-5-7-12-13(10)17-9-23-12/h9-11H,5-8H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate has a molecular weight of 340.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propanoate is sourced from PubChem (CID 169194398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).