2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid

C10H16N2O2S — CID 79623536

IUPAC2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CNCC(C)(C)C(=O)O)s1
InChIInChI=1S/C10H16N2O2S/c1-7-12-5-8(15-7)4-11-6-10(2,3)9(13)14/h5,11H,4,6H2,1-3H3,(H,13,14)
InChIKeyWXVYMSXURKKEBF-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.65
Rot. Bonds5

About 2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid

2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid (PubChem CID 79623536) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
PubChem CID79623536
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CNCC(C)(C)C(=O)O)s1
InChIInChI=1S/C10H16N2O2S/c1-7-12-5-8(15-7)4-11-6-10(2,3)9(13)14/h5,11H,4,6H2,1-3H3,(H,13,14)
InChIKeyWXVYMSXURKKEBF-UHFFFAOYSA-N
XLogP1.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N,2-N,2-trimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,2-diamine
CID 60777467
4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 60941885
3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-N,2,2-trimethylpropanamide
CID 103824326
3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid
CID 103243292
3,3-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 86825746
3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
CID 112555963
2-[2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]acetic acid
CID 115461723
3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine
CID 64677698
tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
CID 78943314
2-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 120595863
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 64579885
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127045

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid (CID 79623536) is 2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid is Cc1ncc(CNCC(C)(C)C(=O)O)s1.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
The InChIKey is WXVYMSXURKKEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7-12-5-8(15-7)4-11-6-10(2,3)9(13)14/h5,11H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid?
2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid has a molecular weight of 228.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 79623536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).