3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid

C12H20N2O2S — CID 55123962

IUPAC3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid
SMILESCCN(CCc1scnc1C)C(C)CC(=O)O
InChIInChI=1S/C12H20N2O2S/c1-4-14(9(2)7-12(15)16)6-5-11-10(3)13-8-17-11/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyMRZWKFFMAGCVHN-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.18
Rot. Bonds7

About 3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid

3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid (PubChem CID 55123962) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid
PubChem CID55123962
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid
SMILESCCN(CCc1scnc1C)C(C)CC(=O)O
InChIInChI=1S/C12H20N2O2S/c1-4-14(9(2)7-12(15)16)6-5-11-10(3)13-8-17-11/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyMRZWKFFMAGCVHN-UHFFFAOYSA-N
XLogP2.18
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-Methyl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709097
2-[2-(4-Methyl-1,3-thiazol-5-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257709
(3S,4S)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953876
{Methyl[2-(4-methyl-1,3-thiazol-5-YL)ethyl]amino}acetic acid
CID 56828805
2-(5-Ethylthiazol-4-yl)acetic acid
CID 54326312
2-(4-Methyl-1,3-thiazol-5-yl)ethyl 3-(dimethylamino)propanoate
CID 156106399
Triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium
CID 164942857
Triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium
CID 164942858
Triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide
CID 167665488
5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;propanoic acid
CID 175421200
3-[1-(4-Methyl-1,3-thiazol-5-yl)ethylamino]propanoic acid
CID 43774871
2-[4-[2-(4-Methyl-1,3-thiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
CID 55035013

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid (CID 55123962) is 3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid is CCN(CCc1scnc1C)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid?
The InChIKey is MRZWKFFMAGCVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-14(9(2)7-12(15)16)6-5-11-10(3)13-8-17-11/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid?
3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid has a molecular weight of 256.37 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butanoic acid is sourced from PubChem (CID 55123962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).