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

C14H22N2O3S — CID 119191785

IUPAC3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cc1csc(C(C)(C)C)n1
InChIInChI=1S/C14H22N2O3S/c1-5-16(7-6-12(18)19)11(17)8-10-9-20-13(15-10)14(2,3)4/h9H,5-8H2,1-4H3,(H,18,19)
InChIKeyRDCOCUZZQDDULZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.31
Rot. Bonds6

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

3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid (PubChem CID 119191785) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid
PubChem CID119191785
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cc1csc(C(C)(C)C)n1
InChIInChI=1S/C14H22N2O3S/c1-5-16(7-6-12(18)19)11(17)8-10-9-20-13(15-10)14(2,3)4/h9H,5-8H2,1-4H3,(H,18,19)
InChIKeyRDCOCUZZQDDULZ-UHFFFAOYSA-N
XLogP2.31
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 61007308
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119177607
5-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 119235347
methyl 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-ethylamino]propanoate
CID 62026044
N-ethyl-2-(2-ethyl-1,3-thiazol-4-yl)-N-(2-hydroxyethyl)acetamide
CID 110903725
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 111596280
4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
CID 60833477
2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 119224216
(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194455
N-(1-amino-2-methylpropan-2-yl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide
CID 119525132
2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid
CID 119205677
2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
CID 84779358

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid (CID 119191785) is 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)Cc1csc(C(C)(C)C)n1.
What is the InChIKey of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid?
The InChIKey is RDCOCUZZQDDULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-16(7-6-12(18)19)11(17)8-10-9-20-13(15-10)14(2,3)4/h9H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid?
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 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]-ethylamino]propanoic acid is sourced from PubChem (CID 119191785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).