4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid

C12H16N2O4S — CID 120513455

IUPAC4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1csc(C2CCCO2)n1
InChIInChI=1S/C12H16N2O4S/c15-10(16)4-1-5-13-11(17)8-7-19-12(14-8)9-3-2-6-18-9/h7,9H,1-6H2,(H,13,17)(H,15,16)
InChIKeyVIRGVCWVULUDNU-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.59
Rot. Bonds6

About 4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid

4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (PubChem CID 120513455) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
PubChem CID120513455
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1csc(C2CCCO2)n1
InChIInChI=1S/C12H16N2O4S/c15-10(16)4-1-5-13-11(17)8-7-19-12(14-8)9-3-2-6-18-9/h7,9H,1-6H2,(H,13,17)(H,15,16)
InChIKeyVIRGVCWVULUDNU-UHFFFAOYSA-N
XLogP1.59
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 120513919
N-[(2-hydroxycyclopentyl)methyl]-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide
CID 109476494
2-[4-[[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698833
cis-(1R,3S)-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678709
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide
CID 109481376
1-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 120530552
(2R)-2-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 120526981
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-4-carboxamide
CID 97331883
4-methyl-3-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 120522343
4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 119171014
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 39182218

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (CID 120513455) is 4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1csc(C2CCCO2)n1.
What is the InChIKey of 4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The InChIKey is VIRGVCWVULUDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c15-10(16)4-1-5-13-11(17)8-7-19-12(14-8)9-3-2-6-18-9/h7,9H,1-6H2,(H,13,17)(H,15,16).
What are the key properties of 4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 120513455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).