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

C12H19N3O3S — CID 122004240

IUPAC4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCCc1cnc(CCNC(=O)NCCCC(=O)O)s1
InChIInChI=1S/C12H19N3O3S/c1-2-9-8-15-10(19-9)5-7-14-12(18)13-6-3-4-11(16)17/h8H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyIXOPJUKCANRCSJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.41
Rot. Bonds8

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

4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 122004240) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID122004240
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCCc1cnc(CCNC(=O)NCCCC(=O)O)s1
InChIInChI=1S/C12H19N3O3S/c1-2-9-8-15-10(19-9)5-7-14-12(18)13-6-3-4-11(16)17/h8H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyIXOPJUKCANRCSJ-UHFFFAOYSA-N
XLogP1.41
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid (CID 122004240) is 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid is CCc1cnc(CCNC(=O)NCCCC(=O)O)s1.
What is the InChIKey of 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is IXOPJUKCANRCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-9-8-15-10(19-9)5-7-14-12(18)13-6-3-4-11(16)17/h8H,2-7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid?
4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122004240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).