3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid

C17H20N2O3S — CID 120528347

IUPAC3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid
SMILESCc1nc(CCCC(=O)Nc2ccc(CCC(=O)O)cc2)cs1
InChIInChI=1S/C17H20N2O3S/c1-12-18-15(11-23-12)3-2-4-16(20)19-14-8-5-13(6-9-14)7-10-17(21)22/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyKNSHVVGWNWLKDQ-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.43
Rot. Bonds8

About 3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid

3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid (PubChem CID 120528347) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid
PubChem CID120528347
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid
SMILESCc1nc(CCCC(=O)Nc2ccc(CCC(=O)O)cc2)cs1
InChIInChI=1S/C17H20N2O3S/c1-12-18-15(11-23-12)3-2-4-16(20)19-14-8-5-13(6-9-14)7-10-17(21)22/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyKNSHVVGWNWLKDQ-UHFFFAOYSA-N
XLogP3.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-hydroxyethyl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)butanamide
CID 111837676
2-[3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]acetic acid
CID 119351570
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-phenylbutanamide
CID 2978695
3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 119347689
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
(2R)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 119369704
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid
CID 120530435
5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-oxopentanoic acid
CID 61282819
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46192825
N-(3,4-dimethoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332807
3-[4-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoylamino]phenyl]propanoic acid
CID 119252322

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid (CID 120528347) is 3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid is Cc1nc(CCCC(=O)Nc2ccc(CCC(=O)O)cc2)cs1.
What is the InChIKey of 3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid?
The InChIKey is KNSHVVGWNWLKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-18-15(11-23-12)3-2-4-16(20)19-14-8-5-13(6-9-14)7-10-17(21)22/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid?
3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid has a molecular weight of 332.43 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 120528347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).