4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid

C12H18N2O3S — CID 119171014

IUPAC4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESCC(C)(C)c1nc(C(=O)NCCCC(=O)O)cs1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)11-14-8(7-18-11)10(17)13-6-4-5-9(15)16/h7H,4-6H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyWNVJSAJVSAURGY-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.04
Rot. Bonds5

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

4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid (PubChem CID 119171014) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
PubChem CID119171014
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESCC(C)(C)c1nc(C(=O)NCCCC(=O)O)cs1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)11-14-8(7-18-11)10(17)13-6-4-5-9(15)16/h7H,4-6H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyWNVJSAJVSAURGY-UHFFFAOYSA-N
XLogP2.04
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.04
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

6-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220220
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
5-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 119235347
4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 39182218
4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 43355092
6-[[2-(methanesulfonamido)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 39182547
3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119177607
5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235171
5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119234517
tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate
CID 167230577
4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 120513455

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid (CID 119171014) is 4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid is CC(C)(C)c1nc(C(=O)NCCCC(=O)O)cs1.
What is the InChIKey of 4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The InChIKey is WNVJSAJVSAURGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)11-14-8(7-18-11)10(17)13-6-4-5-9(15)16/h7H,4-6H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119171014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).