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

C27H25N3O3S — CID 23849178

IUPAC2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(CN(Cc2ccccc2)c2nc(-c3ccccc3)cs2)cc1)C(=O)O
InChIInChI=1S/C27H25N3O3S/c1-19(26(32)33)28-25(31)23-14-12-21(13-15-23)17-30(16-20-8-4-2-5-9-20)27-29-24(18-34-27)22-10-6-3-7-11-22/h2-15,18-19H,16-17H2,1H3,(H,28,31)(H,32,33)
InChIKeyNHGHLYGQHFNZFF-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.22
Rot. Bonds9

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

2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 23849178) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID23849178
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(CN(Cc2ccccc2)c2nc(-c3ccccc3)cs2)cc1)C(=O)O
InChIInChI=1S/C27H25N3O3S/c1-19(26(32)33)28-25(31)23-14-12-21(13-15-23)17-30(16-20-8-4-2-5-9-20)27-29-24(18-34-27)22-10-6-3-7-11-22/h2-15,18-19H,16-17H2,1H3,(H,28,31)(H,32,33)
InChIKeyNHGHLYGQHFNZFF-UHFFFAOYSA-N
XLogP5.22
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668
2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23823594
2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid
CID 23879499
2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23880618
2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 11526771
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 11569690
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid
CID 23879712
2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23967303
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid (CID 23849178) is 2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(CN(Cc2ccccc2)c2nc(-c3ccccc3)cs2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is NHGHLYGQHFNZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-19(26(32)33)28-25(31)23-14-12-21(13-15-23)17-30(16-20-8-4-2-5-9-20)27-29-24(18-34-27)22-10-6-3-7-11-22/h2-15,18-19H,16-17H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 471.58 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23849178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).