2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid

C11H18N2O2S — CID 79624178

IUPAC2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
SMILESCCC(NCC(C)(C)C(=O)O)c1nccs1
InChIInChI=1S/C11H18N2O2S/c1-4-8(9-12-5-6-16-9)13-7-11(2,3)10(14)15/h5-6,8,13H,4,7H2,1-3H3,(H,14,15)
InChIKeyFXPGUWGWVMSJAH-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.29
Rot. Bonds6

About 2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid

2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid (PubChem CID 79624178) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
PubChem CID79624178
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
SMILESCCC(NCC(C)(C)C(=O)O)c1nccs1
InChIInChI=1S/C11H18N2O2S/c1-4-8(9-12-5-6-16-9)13-7-11(2,3)10(14)15/h5-6,8,13H,4,7H2,1-3H3,(H,14,15)
InChIKeyFXPGUWGWVMSJAH-UHFFFAOYSA-N
XLogP2.29
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(1,3-thiazol-2-yl)propylamino]methyl]pentan-3-ol
CID 104578211
2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 82821210
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
(2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid
CID 103928082
(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid
CID 103253927
2-amino-2-phenyl-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 120597101
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905
tert-butyl N-tert-butyl-N-[2-[1-(1,3-thiazol-2-yl)propylamino]ethyl]carbamate
CID 107445705
2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82894965
2-[1-(1,3-thiazol-2-yl)propylamino]pentanoic acid
CID 83041635
2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid
CID 103253944
[(1S)-1-(1,3-thiazol-2-yl)propyl]hydrazine
CID 124537574

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid (CID 79624178) is 2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid is CCC(NCC(C)(C)C(=O)O)c1nccs1.
What is the InChIKey of 2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid?
The InChIKey is FXPGUWGWVMSJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-8(9-12-5-6-16-9)13-7-11(2,3)10(14)15/h5-6,8,13H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid?
2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid has a molecular weight of 242.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid is sourced from PubChem (CID 79624178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).