4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid

C17H21N3O3S — CID 122005645

IUPAC4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1csc(CCc2ccccc2)n1
InChIInChI=1S/C17H21N3O3S/c21-16(22)7-4-10-18-17(23)19-11-14-12-24-15(20-14)9-8-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,21,22)(H2,18,19,23)
InChIKeyAMFVPOWSJRTRHO-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.59
Rot. Bonds9

About 4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid

4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid (PubChem CID 122005645) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid
PubChem CID122005645
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1csc(CCc2ccccc2)n1
InChIInChI=1S/C17H21N3O3S/c21-16(22)7-4-10-18-17(23)19-11-14-12-24-15(20-14)9-8-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,21,22)(H2,18,19,23)
InChIKeyAMFVPOWSJRTRHO-UHFFFAOYSA-N
XLogP2.59
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.59
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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Related Compounds

1-ethyl-1-methyl-3-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]urea
CID 71923156
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
1-benzyl-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
CID 127048003
4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 82547800
3-(4-methyl-1,3-thiazol-2-yl)-N-(3-phenylpropyl)propanamide
CID 110388471
4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid
CID 122005843
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
2-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 110389752
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060
4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid
CID 122014668
4-[[6-(dimethylamino)-2-pyridinyl]methylcarbamoylamino]butanoic acid
CID 122007866

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid (CID 122005645) is 4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCc1csc(CCc2ccccc2)n1.
What is the InChIKey of 4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid?
The InChIKey is AMFVPOWSJRTRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-16(22)7-4-10-18-17(23)19-11-14-12-24-15(20-14)9-8-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid?
4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid has a molecular weight of 347.44 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122005645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).