2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid

C16H19N3O3S — CID 119913156

IUPAC2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)NC(c1ccccc1)c1nccs1
InChIInChI=1S/C16H19N3O3S/c1-11(16(21)22)19(2)10-13(20)18-14(15-17-8-9-23-15)12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyJXSWZVZIGFETBC-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.75
Rot. Bonds7

About 2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid

2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid (PubChem CID 119913156) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid
PubChem CID119913156
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)NC(c1ccccc1)c1nccs1
InChIInChI=1S/C16H19N3O3S/c1-11(16(21)22)19(2)10-13(20)18-14(15-17-8-9-23-15)12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyJXSWZVZIGFETBC-UHFFFAOYSA-N
XLogP1.75
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropyl-(4-ethylcyclohexyl)amino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56570887
2-(N-ethyl-2,4-dimethylanilino)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56571116
2-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]-N-[(R)-phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 98854382
2-[(4-methoxy-3,5-dimethylphenyl)methyl-methylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56570966
2-[2-aminoethyl(2-phenylethyl)amino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 120872071
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56541056
2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56571196
2-[[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913222
2-(4-methoxypiperidin-1-yl)-N-[(S)-phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 95142220
(2R)-N-[(S)-phenyl(1,3-thiazol-2-yl)methyl]butan-2-amine
CID 124570142
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56540997
N-[phenyl(1,3-thiazol-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 56541220

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid (CID 119913156) is 2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid is CC(C(=O)O)N(C)CC(=O)NC(c1ccccc1)c1nccs1.
What is the InChIKey of 2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid?
The InChIKey is JXSWZVZIGFETBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11(16(21)22)19(2)10-13(20)18-14(15-17-8-9-23-15)12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid?
2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid has a molecular weight of 333.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 119913156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).