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

C13H19ClN2O4S — CID 70088202

IUPACmethyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1nc(CCl)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19ClN2O4S/c1-13(2,3)20-12(18)16-9(11(17)19-4)5-10-15-8(6-14)7-21-10/h7,9H,5-6H2,1-4H3,(H,16,18)
InChIKeyMKOZKFAAWAWOJR-UHFFFAOYSA-N
MW334.83 g/mol
LogP2.49
Rot. Bonds5

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

methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 70088202) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID70088202
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Namemethyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1nc(CCl)cs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19ClN2O4S/c1-13(2,3)20-12(18)16-9(11(17)19-4)5-10-15-8(6-14)7-21-10/h7,9H,5-6H2,1-4H3,(H,16,18)
InChIKeyMKOZKFAAWAWOJR-UHFFFAOYSA-N
XLogP2.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
CID 156702107
tert-butyl (2S)-3-(2-cyano-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151576129
methyl (2S)-3-(6-methoxypyridazin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166810317
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473
tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride
CID 22829472
3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313817
(2S)-3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313815
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
CID 59166660
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 70088202) is methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1nc(CCl)cs1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MKOZKFAAWAWOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-13(2,3)20-12(18)16-9(11(17)19-4)5-10-15-8(6-14)7-21-10/h7,9H,5-6H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 334.83 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 70088202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).