4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid

C15H26N2O2S — CID 60833477

IUPAC4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1csc(C(C)(C)C)n1
InChIInChI=1S/C15H26N2O2S/c1-11(2)17(8-6-7-13(18)19)9-12-10-20-14(16-12)15(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,19)
InChIKeyGKWBAUSFEQILIZ-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.52
Rot. Bonds7

About 4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid

4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 60833477) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
PubChem CID60833477
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1csc(C(C)(C)C)n1
InChIInChI=1S/C15H26N2O2S/c1-11(2)17(8-6-7-13(18)19)9-12-10-20-14(16-12)15(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,19)
InChIKeyGKWBAUSFEQILIZ-UHFFFAOYSA-N
XLogP3.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
CID 54925898
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]acetic acid
CID 60839641
3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid
CID 60833300
5-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 119235347
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]-ethylamino]propanoic acid
CID 119191785
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 51078859
4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058245
(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 10568234
methyl 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-ethylamino]propanoate
CID 62026044
4-[imidazo[1,2-a]pyrimidin-2-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834273
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid (CID 60833477) is 4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)Cc1csc(C(C)(C)C)n1.
What is the InChIKey of 4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is GKWBAUSFEQILIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-11(2)17(8-6-7-13(18)19)9-12-10-20-14(16-12)15(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,19).
What are the key properties of 4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid?
4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 298.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60833477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).