benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate

C16H20N2O2S — CID 106483964

IUPACbenzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
SMILESCc1ncc(CNCC(C)C(=O)OCc2ccccc2)s1
InChIInChI=1S/C16H20N2O2S/c1-12(8-17-9-15-10-18-13(2)21-15)16(19)20-11-14-6-4-3-5-7-14/h3-7,10,12,17H,8-9,11H2,1-2H3
InChIKeySQJGDNWZKBKVPG-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.92
Rot. Bonds7

About benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate

benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate (PubChem CID 106483964) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
PubChem CID106483964
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namebenzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
SMILESCc1ncc(CNCC(C)C(=O)OCc2ccccc2)s1
InChIInChI=1S/C16H20N2O2S/c1-12(8-17-9-15-10-18-13(2)21-15)16(19)20-11-14-6-4-3-5-7-14/h3-7,10,12,17H,8-9,11H2,1-2H3
InChIKeySQJGDNWZKBKVPG-UHFFFAOYSA-N
XLogP2.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 106483896
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-phenylbutan-1-amine
CID 103617029
benzyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclobutyl]carbamate
CID 103393285
(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylamino]propan-2-ol
CID 93367091
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate
CID 106484113
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
benzyl 3-[2-(methanesulfonamido)ethylamino]-2-methylpropanoate
CID 106483936
benzyl 2-methyl-3-(2-thiophen-3-ylethylamino)propanoate
CID 106483976

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The IUPAC name of benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate (CID 106483964) is benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate.
What is the SMILES notation for benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The canonical SMILES for benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate is Cc1ncc(CNCC(C)C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The InChIKey is SQJGDNWZKBKVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(8-17-9-15-10-18-13(2)21-15)16(19)20-11-14-6-4-3-5-7-14/h3-7,10,12,17H,8-9,11H2,1-2H3.
What are the key properties of benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate has a molecular weight of 304.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate is sourced from PubChem (CID 106483964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).