3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid

C15H26N2O2S — CID 103488181

IUPAC3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCCCCCC(C)(C)CNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C15H26N2O2S/c1-4-5-6-9-15(2,3)11-16-14-17-12(10-20-14)7-8-13(18)19/h10H,4-9,11H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyVXZQUACKASWYGJ-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.18
Rot. Bonds10

About 3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103488181) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103488181
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCCCCCC(C)(C)CNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C15H26N2O2S/c1-4-5-6-9-15(2,3)11-16-14-17-12(10-20-14)7-8-13(18)19/h10H,4-9,11H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyVXZQUACKASWYGJ-UHFFFAOYSA-N
XLogP4.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595
4-chloro-N-(2,2-dimethylheptyl)-1,3-thiazol-2-amine
CID 83152792
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
N-(4-ethyl-1,3-thiazol-2-yl)-2,2-dimethylpentane-1,5-diamine
CID 106143003
3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 114137997
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103488416
3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106331954
2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487564

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid (CID 103488181) is 3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid is CCCCCC(C)(C)CNc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is VXZQUACKASWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-4-5-6-9-15(2,3)11-16-14-17-12(10-20-14)7-8-13(18)19/h10H,4-9,11H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 298.45 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103488181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).