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

C12H19N3O3S — CID 122023020

IUPAC4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid
SMILESCCN(CCc1nccs1)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-2-15(8-5-10-13-7-9-19-10)12(18)14-6-3-4-11(16)17/h7,9H,2-6,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyKBCLSNIKJKXDKZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.58
Rot. Bonds8

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

4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid (PubChem CID 122023020) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid
PubChem CID122023020
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid
SMILESCCN(CCc1nccs1)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-2-15(8-5-10-13-7-9-19-10)12(18)14-6-3-4-11(16)17/h7,9H,2-6,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyKBCLSNIKJKXDKZ-UHFFFAOYSA-N
XLogP1.58
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.58
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

4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid
CID 63241082
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
5-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid
CID 119235090
4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid
CID 122023110
3-ethyl-1-methyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 75387967
1-ethyl-3-(5-phenyl-1,2-oxazol-3-yl)-1-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 75496323
7-[[ethyl(2-hydroxyethyl)carbamoyl]amino]heptanoic acid
CID 61207638
3-[ethyl(propylcarbamoyl)amino]propanoic acid
CID 61007804
3-[(5-amino-5-oxopentyl)carbamoyl-ethylamino]propanoic acid
CID 106238668
5-[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]pentanoic acid
CID 103103549
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
CID 122021633

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid (CID 122023020) is 4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid is CCN(CCc1nccs1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid?
The InChIKey is KBCLSNIKJKXDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-15(8-5-10-13-7-9-19-10)12(18)14-6-3-4-11(16)17/h7,9H,2-6,8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid?
4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122023020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).