3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid

C12H18N2O3S — CID 119177607

IUPAC3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)c1nc(CC(=O)NCCC(=O)O)cs1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)11-14-8(7-18-11)6-9(15)13-5-4-10(16)17/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyJIOXDBSKJVCCFH-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.57
Rot. Bonds5

About 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid

3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid (PubChem CID 119177607) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
PubChem CID119177607
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)c1nc(CC(=O)NCCC(=O)O)cs1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)11-14-8(7-18-11)6-9(15)13-5-4-10(16)17/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyJIOXDBSKJVCCFH-UHFFFAOYSA-N
XLogP1.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 119235347
3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 119350986
N-(3-aminobutyl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 119499665
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 111471780
2-[4-[2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119256010
2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 119224216
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445318
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-chloroacetamide
CID 146085974
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119394536
N-(1-amino-2-methylpropan-2-yl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide
CID 119525132
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid
CID 119191785
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701706

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid (CID 119177607) is 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid is CC(C)(C)c1nc(CC(=O)NCCC(=O)O)cs1.
What is the InChIKey of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The InChIKey is JIOXDBSKJVCCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)11-14-8(7-18-11)6-9(15)13-5-4-10(16)17/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119177607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).