2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid

C10H16N2O2S — CID 80576968

IUPAC2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(C)CNc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H16N2O2S/c1-3-7(2)5-11-10-12-8(6-15-10)4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPAVUNHCCDGPNBG-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.23
Rot. Bonds6

About 2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid

2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 80576968) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID80576968
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(C)CNc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H16N2O2S/c1-3-7(2)5-11-10-12-8(6-15-10)4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPAVUNHCCDGPNBG-UHFFFAOYSA-N
XLogP2.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 83147221
2-[2-(2-acetamidopropylamino)-1,3-thiazol-4-yl]acetic acid
CID 84761781
2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
CID 124512662
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106044576
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 81066460
2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
CID 80575991
2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 16642038
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid (CID 80576968) is 2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid is CCC(C)CNc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is PAVUNHCCDGPNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-3-7(2)5-11-10-12-8(6-15-10)4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid?
2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 228.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80576968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).