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

C12H19ClN2O4S — CID 156702107

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](Cc1cscn1)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H18N2O4S.ClH/c1-12(2,3)18-11(16)14-9(10(15)17-4)5-8-6-19-7-13-8;/h6-7,9H,5H2,1-4H3,(H,14,16);1H/t9-;/m1./s1
InChIKeyQMZQFHOLJVOBFF-SBSPUUFOSA-N
MW322.81 g/mol
LogP2.17
Rot. Bonds4

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

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride (PubChem CID 156702107) has the molecular formula C12H19ClN2O4S and a molecular weight of 322.81 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
PubChem CID156702107
Molecular FormulaC12H19ClN2O4S
Molecular Weight322.81 g/mol
Exact Mass322.08
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](Cc1cscn1)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H18N2O4S.ClH/c1-12(2,3)18-11(16)14-9(10(15)17-4)5-8-6-19-7-13-8;/h6-7,9H,5H2,1-4H3,(H,14,16);1H/t9-;/m1./s1
InChIKeyQMZQFHOLJVOBFF-SBSPUUFOSA-N
XLogP2.17
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
tert-butyl N-[(2S)-1-morpholin-4-yl-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
CID 91120666
tert-butyl N-[(2S)-1-(2-nitrooxyethylamino)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
CID 57252650
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
[6-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-pyridinyl]boronic acid
CID 123302805
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-4-yl)propanoate
CID 75488006
methyl (2S)-3-(6-methoxypyridazin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166810317
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202
methyl (2S)-3-(2-methoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163921258
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122416909

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride (CID 156702107) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride is COC(=O)[C@@H](Cc1cscn1)NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride?
The InChIKey is QMZQFHOLJVOBFF-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H18N2O4S.ClH/c1-12(2,3)18-11(16)14-9(10(15)17-4)5-8-6-19-7-13-8;/h6-7,9H,5H2,1-4H3,(H,14,16);1H/t9-;/m1./s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride has a molecular weight of 322.81 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 156702107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).